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

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Chemoinformaics analysis of epinine


Physiochemical Properties
Molecular Weight 167.208 nRot 3
Heavy Atom Molecular Weight 154.104 nRig 6
Exact Molecular Weight 167.095 nRing 1
Solubility: LogS -1.42 nHRing 0
Solubility: LogP 0.156 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 26.4023
nHD 3 BPOL 13.6117
Medicinal Chemistry Properties
QED 0.585
Synth 1.975
Natural Product Likeliness 0.99
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.003
HIA 0.024
CACO-2 -4.706
Distribution
MDCK 0.00000787
BBB 0.142
PPB 0.264514
VDSS 1.9
Metabolism
FU 0.723595
CYP1A2-inh 0.04
CYP1A2-sub 0.578
CYP2c19-inh 0.034
CYP2c19-sub 0.11
CYP2c9-inh 0.008
CYP2c9-sub 0.696
CYP2d6-inh 0.119
CYP2d6-sub 0.865
CYP3a4-inh 0.019
CYP3a4-sub 0.154
Excretion
CL 14.876
T12 0.89
Toxicity
hERG 0.046
Ames 0.568
ROA 0.411
SkinSen 0.947
Carcinogencity 0.053
EI 0.062
Respiratory 0.626
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.893963
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A database of all the medicinal plants having PAN India presence.
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