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

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Chemoinformaics analysis of Isopimpinellin


Physiochemical Properties
Molecular Weight 246.218 nRot 2
Heavy Atom Molecular Weight 236.138 nRig 16
Exact Molecular Weight 246.053 nRing 3
Solubility: LogS -3.669 nHRing 2
Solubility: LogP 2.132 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 5 No. of Arom Bond 15
nHA 5 APOL 32.3879
nHD 0 BPOL 17.8441
Medicinal Chemistry Properties
QED 0.65
Synth 2.561
Natural Product Likeliness 1.248
NR-PPAR-gamma 0.082
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.031
Pgp-sub 0.002
HIA 0.015
CACO-2 -4.738
Distribution
MDCK 0.0000386
BBB 0.057
PPB 0.746894
VDSS 0.873
Metabolism
FU 0.20292
CYP1A2-inh 0.978
CYP1A2-sub 0.953
CYP2c19-inh 0.629
CYP2c19-sub 0.386
CYP2c9-inh 0.392
CYP2c9-sub 0.802
CYP2d6-inh 0.738
CYP2d6-sub 0.693
CYP3a4-inh 0.699
CYP3a4-sub 0.354
Excretion
CL 13.106
T12 0.7
Toxicity
hERG 0.037
Ames 0.183
ROA 0.924
SkinSen 0.213
Carcinogencity 0.846
EI 0.143
Respiratory 0.853
NR-Aromatase 0.809
Antiviral Prediction
Antiviral Yes
Prediction 0.722911
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A database of all the medicinal plants having PAN India presence.
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