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

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Chemoinformaics analysis of 3BETA-3-LUPANOL


Physiochemical Properties
Molecular Weight 428.745 nRot 1
Heavy Atom Molecular Weight 376.329 nRig 25
Exact Molecular Weight 428.402 nRing 5
Solubility: LogS -6.416 nHRing 0
Solubility: LogP 7.442 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 85.5752
nHD 1 BPOL 52.1668
Medicinal Chemistry Properties
QED 0.447
Synth 4.63
Natural Product Likeliness 2.906
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.156
Pgp-sub 0
HIA 0.013
CACO-2 -5.014
Distribution
MDCK 0.0000079
BBB 0.748
PPB 0.999457
VDSS 1.544
Metabolism
FU 0.0177289
CYP1A2-inh 0.018
CYP1A2-sub 0.465
CYP2c19-inh 0.058
CYP2c19-sub 0.968
CYP2c9-inh 0.059
CYP2c9-sub 0.224
CYP2d6-inh 0.019
CYP2d6-sub 0.443
CYP3a4-inh 0.105
CYP3a4-sub 0.638
Excretion
CL 19.125
T12 0.011
Toxicity
hERG 0.039
Ames 0.016
ROA 0.13
SkinSen 0.458
Carcinogencity 0.005
EI 0.081
Respiratory 0.819
NR-Aromatase 0.142
Antiviral Prediction
Antiviral No
Prediction 0.804
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