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

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Chemoinformaics analysis of Cajaisoflavone


Physiochemical Properties
Molecular Weight 450.487 nRot 4
Heavy Atom Molecular Weight 424.279 nRig 24
Exact Molecular Weight 450.168 nRing 4
Solubility: LogS -2.858 nHRing 2
Solubility: LogP 6.154 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 66.3706
nHD 3 BPOL 32.1594
Medicinal Chemistry Properties
QED 0.464
Synth 3.376
Natural Product Likeliness 2.677
NR-PPAR-gamma 0.954
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.649
Pgp-sub 0.015
HIA 0.152
CACO-2 -4.935
Distribution
MDCK 0.0000152
BBB 0.001
PPB 0.940647
VDSS 0.52
Metabolism
FU 0.0729687
CYP1A2-inh 0.304
CYP1A2-sub 0.612
CYP2c19-inh 0.731
CYP2c19-sub 0.066
CYP2c9-inh 0.87
CYP2c9-sub 0.88
CYP2d6-inh 0.739
CYP2d6-sub 0.311
CYP3a4-inh 0.257
CYP3a4-sub 0.127
Excretion
CL 2.135
T12 0.149
Toxicity
hERG 0.02
Ames 0.017
ROA 0.52
SkinSen 0.734
Carcinogencity 0.329
EI 0.158
Respiratory 0.49
NR-Aromatase 0.875
Antiviral Prediction
Antiviral Yes
Prediction 0.738716
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