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

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Chemoinformaics analysis of Pimentol


Physiochemical Properties
Molecular Weight 494.449 nRot 8
Heavy Atom Molecular Weight 468.241 nRig 20
Exact Molecular Weight 494.142 nRing 3
Solubility: LogS -2.863 nHRing 1
Solubility: LogP 0.767 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 12 No. of Arom Bond 12
nHA 12 APOL 65.3706
nHD 7 BPOL 33.8954
Medicinal Chemistry Properties
QED 0.151
Synth 4.045
Natural Product Likeliness 1.645
NR-PPAR-gamma 0.951
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.011
HIA 0.882
CACO-2 -6.304
Distribution
MDCK 0.0000101
BBB 0.095
PPB 0.924708
VDSS 0.566
Metabolism
FU 0.0959929
CYP1A2-inh 0.039
CYP1A2-sub 0.069
CYP2c19-inh 0.015
CYP2c19-sub 0.058
CYP2c9-inh 0.012
CYP2c9-sub 0.137
CYP2d6-inh 0.107
CYP2d6-sub 0.204
CYP3a4-inh 0.032
CYP3a4-sub 0.038
Excretion
CL 9.263
T12 0.954
Toxicity
hERG 0.04
Ames 0.309
ROA 0.024
SkinSen 0.847
Carcinogencity 0.291
EI 0.074
Respiratory 0.027
NR-Aromatase 0.576
Antiviral Prediction
Antiviral Yes
Prediction 0.875154
OSADHI

A database of all the medicinal plants having PAN India presence.
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