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

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Chemoinformaics analysis of Crotalarin


Physiochemical Properties
Molecular Weight 338.359 nRot 1
Heavy Atom Molecular Weight 320.215 nRig 23
Exact Molecular Weight 338.115 nRing 4
Solubility: LogS -3.739 nHRing 2
Solubility: LogP 4.372 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 49.4123
nHD 2 BPOL 22.3977
Medicinal Chemistry Properties
QED 0.702
Synth 2.755
Natural Product Likeliness 1.584
NR-PPAR-gamma 0.97
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.013
CACO-2 -4.683
Distribution
MDCK 0.0000181
BBB 0.019
PPB 0.991231
VDSS 0.431
Metabolism
FU 0.00909395
CYP1A2-inh 0.915
CYP1A2-sub 0.393
CYP2c19-inh 0.844
CYP2c19-sub 0.059
CYP2c9-inh 0.73
CYP2c9-sub 0.939
CYP2d6-inh 0.501
CYP2d6-sub 0.678
CYP3a4-inh 0.284
CYP3a4-sub 0.138
Excretion
CL 4.99
T12 0.516
Toxicity
hERG 0.022
Ames 0.133
ROA 0.421
SkinSen 0.459
Carcinogencity 0.697
EI 0.171
Respiratory 0.189
NR-Aromatase 0.902
Antiviral Prediction
Antiviral Yes
Prediction 0.850774
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