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

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Chemoinformaics analysis of Isoschimawalin A


Physiochemical Properties
Molecular Weight 1254.84 nRot 12
Heavy Atom Molecular Weight 1220.57 nRig 66
Exact Molecular Weight 1254.09 nRing 10
Solubility: LogS -5.284 nHRing 3
Solubility: LogP 1.431 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 9
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 124 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 90 No. of Aromatic Carbocycles 7
nHetero 35 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 55 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 46
No. of Oxygen atom 35 No. of Arom Bond 49
nHA 34 APOL 142.591
nHD 19 BPOL 54.941
Medicinal Chemistry Properties
QED 0.016
Synth 6.792
Natural Product Likeliness 1.089
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.017
Pgp-sub 0.002
HIA 0.998
CACO-2 -7.243
Distribution
MDCK 0.00000302
BBB 0
PPB 0.834638
VDSS 0.01
Metabolism
FU 1.81293
CYP1A2-inh 0.02
CYP1A2-sub 0.002
CYP2c19-inh 0.002
CYP2c19-sub 0.008
CYP2c9-inh 0.129
CYP2c9-sub 0.005
CYP2d6-inh 0
CYP2d6-sub 0.022
CYP3a4-inh 0.001
CYP3a4-sub 0
Excretion
CL 3.708
T12 0.969
Toxicity
hERG 0.001
Ames 0.023
ROA 0
SkinSen 0.958
Carcinogencity 0.002
EI 0.948
Respiratory 0
NR-Aromatase 0.138
Antiviral Prediction
Antiviral Yes
Prediction 0.723675
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