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

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Chemoinformaics analysis of Androstane


Physiochemical Properties
Molecular Weight 260.465 nRot 0
Heavy Atom Molecular Weight 228.209 nRig 20
Exact Molecular Weight 260.25 nRing 4
Solubility: LogS -5.5 nHRing 0
Solubility: LogP 6.499 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 53.0674
nHD 0 BPOL 32.1026
Medicinal Chemistry Properties
QED 0.515
Synth 3.794
Natural Product Likeliness 2.354
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.946
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.678
Distribution
MDCK 0.0000113
BBB 0.147
PPB 0.967824
VDSS 2.261
Metabolism
FU 0.0203292
CYP1A2-inh 0.556
CYP1A2-sub 0.399
CYP2c19-inh 0.205
CYP2c19-sub 0.912
CYP2c9-inh 0.262
CYP2c9-sub 0.374
CYP2d6-inh 0.367
CYP2d6-sub 0.411
CYP3a4-inh 0.764
CYP3a4-sub 0.521
Excretion
CL 18.375
T12 0.04
Toxicity
hERG 0.883
Ames 0.063
ROA 0.46
SkinSen 0.968
Carcinogencity 0.38
EI 0.804
Respiratory 0.954
NR-Aromatase 0.118
Antiviral Prediction
Antiviral No
Prediction 0.629186
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