PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Ancistrocladidine
PCNDIDA0127
Pubchem CID : 193880
Molecular formula: C25H27NO4

Molecular weight : 405.500

Canonical SMILES : CC1CC2=CC(=C(C(=C2C(=N1)C)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O)OC

Synonymes : Ancistrocladidine|52659-52-6|7,3'-Linked naphthylisoquinoline alkaloid|CHEMBL222436|DTXSID40967087|2-(6,8-Dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl)-8-methoxy-3-methylnaphthalen-1-ol

Structure
3D structure 2D structure
193880
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C25H27NO4
Molecular weight (g/mol) : 405.500
Num. heavy atoms : 30
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.320
Num. rotatable bonds : 4
Num. H-bond acceptors : 5
Num. H-bond donors : 1
Molar Refractivity : 125.100
Plasma TPSA : 60.280

Lipophilicity

Log Po/w (iLOGP) : 4.170
Log Po/w (XLOGP3) : 4.840
Log Po/w (WLOGP) : 4.920
Log Po/w (MLOGP) : 2.780
Log Po/w (SILICOS-IT) : 6.400
Consensus Log Po/w : 4.620

Water Solubility

Log S (ESOL) : -5.530
Solubility : 1.19E-03 mg/ml; 2.92E-06 mol/l
Class : Moderately soluble
Log S (Ali) : -5.840
Solubility : 5.87E-04 mg/ml; 1.45E-06 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.110
Solubility : 3.15E-06 mg/ml; 7.76E-09 mol/l
Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.634
BBB permeant : -0.398
P-gp substrate : Yes
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -2.751

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 0
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Isoquinolines and derivatives
Subclass : Naphthylisoquinolines
Parent Level 1 : Naphthylisoquinolines