PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Vatamidine
PCNDIDV0011
Pubchem CID : 101688202
Molecular formula: C88H98N16

Molecular weight : 1379.800

Canonical SMILES : CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C7=C8C(=CC=C7)C9(CCN(C9N8)C)C1=C2C(=CC=C1)C1(CCN(C1N2)C)C1=C2C(=CC=C1)C1(CCN(C1N2)C)C1=C2C(=CC=C1)C1(CCN(C1N2)C)C12CCN(C1NC1=C(C=CC=C21)C12CCN(C1NC1=CC=CC=C21)C)C

Synonymes : Vatamidine|129741-48-6

Structure
3D structure 2D structure
101688202
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C88H98N16
Molecular weight (g/mol) : 1379.800
Num. heavy atoms : 104
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.000
Num. rotatable bonds : 7
Num. H-bond acceptors : 16
Num. H-bond donors : 8
Molar Refractivity : 0.000
Plasma TPSA : 0.000

Lipophilicity

Log Po/w (iLOGP) : 0.000
Log Po/w (XLOGP3) : 0.000
Log Po/w (WLOGP) : 0.000
Log Po/w (MLOGP) : 0.000
Log Po/w (SILICOS-IT) : 0.000
Consensus Log Po/w : 0.000

Water Solubility

Log S (ESOL) : 0.000
Solubility : mg/ml; mol/l
Class :
Log S (Ali) : 0.000
Solubility : mg/ml; mol/l
Class :
Log S (SILICOS-IT) : 0.000
Solubility : mg/ml; mol/l
Class :

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000
BBB permeant : -1.201
P-gp substrate :
Metabolism CYP2D6 substrate : Yes
Metabolism CYP3A4 substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.735

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 0
Bioavailability Score : 0.000

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Indoles and derivatives
Subclass : Pyrroloindoles
Parent Level 1 : Pyrroloindoles