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

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Chemoinformaics analysis of Sarmentogenin


Physiochemical Properties
Molecular Weight 390.52 nRot 1
Heavy Atom Molecular Weight 356.248 nRig 25
Exact Molecular Weight 390.241 nRing 5
Solubility: LogS -4.201 nHRing 1
Solubility: LogP 2.683 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 62 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 65.091
nHD 3 BPOL 36.713
Medicinal Chemistry Properties
QED 0.588
Synth 4.903
Natural Product Likeliness 2.717
NR-PPAR-gamma 0.23
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.053
HIA 0.734
CACO-2 -5.008
Distribution
MDCK 0.0000112
BBB 0.928
PPB 0.93603
VDSS 1.579
Metabolism
FU 0.0681034
CYP1A2-inh 0.022
CYP1A2-sub 0.793
CYP2c19-inh 0.018
CYP2c19-sub 0.589
CYP2c9-inh 0.176
CYP2c9-sub 0.859
CYP2d6-inh 0.006
CYP2d6-sub 0.625
CYP3a4-inh 0.119
CYP3a4-sub 0.179
Excretion
CL 18.885
T12 0.127
Toxicity
hERG 0.049
Ames 0.018
ROA 0.979
SkinSen 0.334
Carcinogencity 0.093
EI 0.009
Respiratory 0.909
NR-Aromatase 0.246
Antiviral Prediction
Antiviral Yes
Prediction 0.675405
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