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

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Chemoinformaics analysis of Cholest-7-Enol


Physiochemical Properties
Molecular Weight 398.675 nRot 6
Heavy Atom Molecular Weight 352.307 nRig 21
Exact Molecular Weight 398.355 nRing 4
Solubility: LogS -7.087 nHRing 0
Solubility: LogP 7.434 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 75 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 78.2345
nHD 1 BPOL 46.1475
Medicinal Chemistry Properties
QED 0.414
Synth 4.391
Natural Product Likeliness 2.332
NR-PPAR-gamma 0.024
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.017
Pgp-sub 0
HIA 0.008
CACO-2 -4.777
Distribution
MDCK 0.00000585
BBB 0.946
PPB 0.995402
VDSS 2.34
Metabolism
FU 0.0101081
CYP1A2-inh 0.087
CYP1A2-sub 0.51
CYP2c19-inh 0.099
CYP2c19-sub 0.883
CYP2c9-inh 0.134
CYP2c9-sub 0.602
CYP2d6-inh 0.037
CYP2d6-sub 0.89
CYP3a4-inh 0.437
CYP3a4-sub 0.364
Excretion
CL 18.778
T12 0.014
Toxicity
hERG 0.009
Ames 0.016
ROA 0.141
SkinSen 0.116
Carcinogencity 0.031
EI 0.037
Respiratory 0.978
NR-Aromatase 0.168
Antiviral Prediction
Antiviral No
Prediction 0.675244
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