OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Ganaxolone


Physiochemical Properties
Molecular Weight 332.528 nRot 1
Heavy Atom Molecular Weight 296.24 nRig 21
Exact Molecular Weight 332.272 nRing 4
Solubility: LogS -5.335 nHRing 0
Solubility: LogP 4.303 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 62.3485
nHD 1 BPOL 36.9835
Medicinal Chemistry Properties
QED 0.735
Synth 4.279
Natural Product Likeliness 2.192
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.411
Pgp-sub 0
HIA 0.006
CACO-2 -4.803
Distribution
MDCK 0.0000203
BBB 0.936
PPB 0.957769
VDSS 1.44
Metabolism
FU 0.0291072
CYP1A2-inh 0.094
CYP1A2-sub 0.694
CYP2c19-inh 0.096
CYP2c19-sub 0.937
CYP2c9-inh 0.245
CYP2c9-sub 0.454
CYP2d6-inh 0.018
CYP2d6-sub 0.887
CYP3a4-inh 0.268
CYP3a4-sub 0.32
Excretion
CL 22.894
T12 0.119
Toxicity
hERG 0.019
Ames 0.017
ROA 0.058
SkinSen 0.713
Carcinogencity 0.022
EI 0.02
Respiratory 0.442
NR-Aromatase 0.024
Antiviral Prediction
Antiviral No
Prediction 0.563464
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