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

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Chemoinformaics analysis of Isotrilobine


Physiochemical Properties
Molecular Weight 576.693 nRot 2
Heavy Atom Molecular Weight 540.405 nRig 44
Exact Molecular Weight 576.262 nRing 9
Solubility: LogS -7.822 nHRing 5
Solubility: LogP 6.905 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 79 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 43 No. of Aromatic Carbocycles 4
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 5 No. of Arom Bond 24
nHA 7 APOL 90.3345
nHD 0 BPOL 48.2155
Medicinal Chemistry Properties
QED 0.219
Synth 5.872
Natural Product Likeliness 1.787
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.972
HIA 0.004
CACO-2 -5.824
Distribution
MDCK 0.0000245
BBB 0.089
PPB 0.549847
VDSS 0.949
Metabolism
FU 0.208247
CYP1A2-inh 0.09
CYP1A2-sub 0.967
CYP2c19-inh 0.083
CYP2c19-sub 0.974
CYP2c9-inh 0.06
CYP2c9-sub 0.724
CYP2d6-inh 0.006
CYP2d6-sub 0.958
CYP3a4-inh 0.096
CYP3a4-sub 0.955
Excretion
CL 10.774
T12 0.095
Toxicity
hERG 0.961
Ames 0.13
ROA 0.754
SkinSen 0.693
Carcinogencity 0.06
EI 0.005
Respiratory 0.425
NR-Aromatase 0.547
Antiviral Prediction
Antiviral Yes
Prediction 0.825842
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