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

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Chemoinformaics analysis of ursolic acid i


Physiochemical Properties
Molecular Weight 456.711 nRot 1
Heavy Atom Molecular Weight 408.327 nRig 27
Exact Molecular Weight 456.36 nRing 5
Solubility: LogS -4.696 nHRing 0
Solubility: LogP 6.453 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 84.5121
nHD 2 BPOL 49.0219
Medicinal Chemistry Properties
QED 0.414
Synth 4.723
Natural Product Likeliness 3.186
NR-PPAR-gamma 0.636
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0
HIA 0.004
CACO-2 -5.396
Distribution
MDCK 0.0000103
BBB 0.265
PPB 0.974432
VDSS 0.672
Metabolism
FU 0.0243427
CYP1A2-inh 0.018
CYP1A2-sub 0.446
CYP2c19-inh 0.018
CYP2c19-sub 0.909
CYP2c9-inh 0.187
CYP2c9-sub 0.469
CYP2d6-inh 0.005
CYP2d6-sub 0.164
CYP3a4-inh 0.4
CYP3a4-sub 0.373
Excretion
CL 3.538
T12 0.07
Toxicity
hERG 0.007
Ames 0.002
ROA 0.9
SkinSen 0.096
Carcinogencity 0.085
EI 0.265
Respiratory 0.984
NR-Aromatase 0.769
Antiviral Prediction
Antiviral No
Prediction 0.750755
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