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

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Chemoinformaics analysis of isoipomine


Physiochemical Properties
Molecular Weight 537.609 nRot 7
Heavy Atom Molecular Weight 502.329 nRig 30
Exact Molecular Weight 537.236 nRing 5
Solubility: LogS -3.916 nHRing 3
Solubility: LogP 3.504 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 39 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 35 No. of Saturated Hetero Cycles 2
No. of Carbon atom 30 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 9 APOL 80.9538
nHD 4 BPOL 42.8982
Medicinal Chemistry Properties
QED 0.311
Synth 4.215
Natural Product Likeliness 1.192
NR-PPAR-gamma 0.027
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.026
Pgp-sub 0.934
HIA 0.96
CACO-2 -5.983
Distribution
MDCK 0.0000338
BBB 0.151
PPB 0.951825
VDSS 0.906
Metabolism
FU 0.0295165
CYP1A2-inh 0.241
CYP1A2-sub 0.108
CYP2c19-inh 0.286
CYP2c19-sub 0.426
CYP2c9-inh 0.184
CYP2c9-sub 0.472
CYP2d6-inh 0.98
CYP2d6-sub 0.872
CYP3a4-inh 0.047
CYP3a4-sub 0.311
Excretion
CL 8.971
T12 0.723
Toxicity
hERG 0.782
Ames 0.496
ROA 0.235
SkinSen 0.952
Carcinogencity 0.584
EI 0.009
Respiratory 0.165
NR-Aromatase 0.646
Antiviral Prediction
Antiviral Yes
Prediction 0.859546
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