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

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Chemoinformaics analysis of Ohchinolide-B


Physiochemical Properties
Molecular Weight 624.727 nRot 5
Heavy Atom Molecular Weight 580.375 nRig 34
Exact Molecular Weight 624.293 nRing 6
Solubility: LogS -4.878 nHRing 3
Solubility: LogP 3.47 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 89 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 2
No. of Carbon atom 35 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 10 No. of Arom Bond 5
nHA 10 APOL 95.8089
nHD 0 BPOL 58.0291
Medicinal Chemistry Properties
QED 0.186
Synth 5.677
Natural Product Likeliness 3.196
NR-PPAR-gamma 0.89
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.995
HIA 0.06
CACO-2 -5.055
Distribution
MDCK 0.0000877
BBB 0.809
PPB 0.942016
VDSS 2.806
Metabolism
FU 0.0624115
CYP1A2-inh 0.005
CYP1A2-sub 0.09
CYP2c19-inh 0.073
CYP2c19-sub 0.434
CYP2c9-inh 0.431
CYP2c9-sub 0.059
CYP2d6-inh 0.031
CYP2d6-sub 0.103
CYP3a4-inh 0.664
CYP3a4-sub 0.77
Excretion
CL 10.848
T12 0.021
Toxicity
hERG 0.022
Ames 0.015
ROA 0.93
SkinSen 0.02
Carcinogencity 0.024
EI 0.013
Respiratory 0.949
NR-Aromatase 0.403
Antiviral Prediction
Antiviral Yes
Prediction 0.867008
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