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

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Chemoinformaics analysis of Isopimara-7,15-dienol


Physiochemical Properties
Molecular Weight 288.475 nRot 2
Heavy Atom Molecular Weight 256.219 nRig 17
Exact Molecular Weight 288.245 nRing 3
Solubility: LogS -4.934 nHRing 0
Solubility: LogP 4.998 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 55.5394
nHD 1 BPOL 32.1026
Medicinal Chemistry Properties
QED 0.7
Synth 4.561
Natural Product Likeliness 3.689
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0
HIA 0.003
CACO-2 -4.692
Distribution
MDCK 0.000018
BBB 0.079
PPB 0.96231
VDSS 0.919
Metabolism
FU 0.0313016
CYP1A2-inh 0.15
CYP1A2-sub 0.265
CYP2c19-inh 0.123
CYP2c19-sub 0.892
CYP2c9-inh 0.239
CYP2c9-sub 0.169
CYP2d6-inh 0.322
CYP2d6-sub 0.251
CYP3a4-inh 0.941
CYP3a4-sub 0.366
Excretion
CL 3.963
T12 0.238
Toxicity
hERG 0.011
Ames 0.002
ROA 0.02
SkinSen 0.377
Carcinogencity 0.074
EI 0.85
Respiratory 0.646
NR-Aromatase 0.306
Antiviral Prediction
Antiviral No
Prediction 0.729934
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