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

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Chemoinformaics analysis of Herpepentol


Physiochemical Properties
Molecular Weight 894.967 nRot 15
Heavy Atom Molecular Weight 840.535 nRig 47
Exact Molecular Weight 894.346 nRing 9
Solubility: LogS -3.068 nHRing 4
Solubility: LogP 3.724 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 119 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 65 No. of Aromatic Carbocycles 5
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 1
No. of Carbon atom 50 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 15 No. of Arom Bond 30
nHA 15 APOL 131.537
nHD 6 BPOL 69.7972
Medicinal Chemistry Properties
QED 0.068
Synth 5.489
Natural Product Likeliness 1.042
NR-PPAR-gamma 0.745
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.114
HIA 0.481
CACO-2 -5.53
Distribution
MDCK 0.0000123
BBB 0.02
PPB 0.808966
VDSS 0.527
Metabolism
FU 0.110825
CYP1A2-inh 0
CYP1A2-sub 0.755
CYP2c19-inh 0.02
CYP2c19-sub 0.924
CYP2c9-inh 0.221
CYP2c9-sub 0.735
CYP2d6-inh 0
CYP2d6-sub 0.576
CYP3a4-inh 0.318
CYP3a4-sub 0.956
Excretion
CL 3.033
T12 0.042
Toxicity
hERG 0.098
Ames 0.067
ROA 0.985
SkinSen 0.469
Carcinogencity 0.017
EI 0.005
Respiratory 0.005
NR-Aromatase 0.361
Antiviral Prediction
Antiviral Yes
Prediction 0.711593
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A database of all the medicinal plants having PAN India presence.
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