PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : (12-Acetyloxy-3,8-dihydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl) acetate
PCNDIDOT0072
Pubchem CID : 73208568
Molecular formula: C22H27NO8

Molecular weight : 433.500

Canonical SMILES : CC(=O)OC1CC23CCNC(C2=C(C1OC(=O)C)OC)C(C4=C3C(=C(C=C4)OC)O)O

Synonymes : Fenfangjine G|205533-81-9

Structure
3D structure 2D structure
73208568
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C22H27NO8
Molecular weight (g/mol) : 433.500
Num. heavy atoms : 31
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.550
Num. rotatable bonds : 6
Num. H-bond acceptors : 9
Num. H-bond donors : 3
Molar Refractivity : 111.980
Plasma TPSA : 123.550

Lipophilicity

Log Po/w (iLOGP) : 2.260
Log Po/w (XLOGP3) : -0.070
Log Po/w (WLOGP) : 0.510
Log Po/w (MLOGP) : 0.330
Log Po/w (SILICOS-IT) : 1.410
Consensus Log Po/w : 0.890

Water Solubility

Log S (ESOL) : -2.230
Solubility : 2.55E+00 mg/ml; 5.88E-03 mol/l
Class : Soluble
Log S (Ali) : -2.070
Solubility : 3.66E+00 mg/ml; 8.45E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.400
Solubility : 1.71E-01 mg/ml; 3.94E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 73.556
BBB permeant : -1.194
P-gp substrate : Yes
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.862

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Benzenoids
Class : Phenanthrenes and derivatives
Subclass :
Parent Level 1 : Phenanthrenes and derivatives