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

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Chemoinformaics analysis of Isovolubilin


Physiochemical Properties
Molecular Weight 444.436 nRot 4
Heavy Atom Molecular Weight 420.244 nRig 24
Exact Molecular Weight 444.142 nRing 4
Solubility: LogS -3.882 nHRing 2
Solubility: LogP 2.008 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 9 No. of Arom Bond 17
nHA 9 APOL 61.631
nHD 4 BPOL 31.889
Medicinal Chemistry Properties
QED 0.474
Synth 3.877
Natural Product Likeliness 1.636
NR-PPAR-gamma 0.95
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.517
HIA 0.408
CACO-2 -5.364
Distribution
MDCK 0.000019
BBB 0.067
PPB 0.809113
VDSS 0.887
Metabolism
FU 0.131432
CYP1A2-inh 0.037
CYP1A2-sub 0.85
CYP2c19-inh 0.037
CYP2c19-sub 0.372
CYP2c9-inh 0.07
CYP2c9-sub 0.88
CYP2d6-inh 0.054
CYP2d6-sub 0.568
CYP3a4-inh 0.085
CYP3a4-sub 0.102
Excretion
CL 2.689
T12 0.175
Toxicity
hERG 0.03
Ames 0.398
ROA 0.187
SkinSen 0.044
Carcinogencity 0.09
EI 0.01
Respiratory 0.104
NR-Aromatase 0.555
Antiviral Prediction
Antiviral Yes
Prediction 0.922213
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