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

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Chemoinformaics analysis of  Spirostanols


Physiochemical Properties
Molecular Weight 416.646 nRot 0
Heavy Atom Molecular Weight 372.294 nRig 30
Exact Molecular Weight 416.329 nRing 6
Solubility: LogS -5.312 nHRing 2
Solubility: LogP 5.375 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 76.8349
nHD 1 BPOL 47.6131
Medicinal Chemistry Properties
QED 0.543
Synth 5.34
Natural Product Likeliness 3.339
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.801
Pgp-sub 0
HIA 0.004
CACO-2 -4.887
Distribution
MDCK 0.0000674
BBB 0.818
PPB 0.971646
VDSS 1.438
Metabolism
FU 0.0146057
CYP1A2-inh 0.024
CYP1A2-sub 0.458
CYP2c19-inh 0.048
CYP2c19-sub 0.928
CYP2c9-inh 0.105
CYP2c9-sub 0.158
CYP2d6-inh 0.002
CYP2d6-sub 0.843
CYP3a4-inh 0.092
CYP3a4-sub 0.359
Excretion
CL 24.229
T12 0.02
Toxicity
hERG 0.235
Ames 0.041
ROA 0.43
SkinSen 0.92
Carcinogencity 0.015
EI 0.009
Respiratory 0.879
NR-Aromatase 0.139
Antiviral Prediction
Antiviral Yes
Prediction 0.611363
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