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

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Chemoinformaics analysis of Carpaine


Physiochemical Properties
Molecular Weight 478.718 nRot 0
Heavy Atom Molecular Weight 428.318 nRig 34
Exact Molecular Weight 478.377 nRing 6
Solubility: LogS -4.424 nHRing 6
Solubility: LogP 4.478 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 84 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 6
No. of Carbon atom 28 No. of Saturated Rings 6
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 6 APOL 85.5077
nHD 2 BPOL 56.5084
Medicinal Chemistry Properties
QED 0.444
Synth 5.842
Natural Product Likeliness 0.89
NR-PPAR-gamma 0.019
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.366
Pgp-sub 0.939
HIA 0.538
CACO-2 -4.985
Distribution
MDCK 0.0000462
BBB 0.01
PPB 0.715164
VDSS 0.728
Metabolism
FU 0.0863599
CYP1A2-inh 0.042
CYP1A2-sub 0.127
CYP2c19-inh 0.316
CYP2c19-sub 0.068
CYP2c9-inh 0.048
CYP2c9-sub 0.119
CYP2d6-inh 0.985
CYP2d6-sub 0.891
CYP3a4-inh 0.87
CYP3a4-sub 0.431
Excretion
CL 2.198
T12 0.126
Toxicity
hERG 0.844
Ames 0.012
ROA 0.045
SkinSen 0.877
Carcinogencity 0.035
EI 0.005
Respiratory 0.941
NR-Aromatase 0.735
Antiviral Prediction
Antiviral Yes
Prediction 0.696211
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