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

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Chemoinformaics analysis of AC1O52OW


Physiochemical Properties
Molecular Weight 396.487 nRot 9
Heavy Atom Molecular Weight 368.263 nRig 19
Exact Molecular Weight 396.205 nRing 3
Solubility: LogS -4.259 nHRing 1
Solubility: LogP 3.002 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 4 No. of Arom Bond 10
nHA 3 APOL 62.4882
nHD 3 BPOL 31.8338
Medicinal Chemistry Properties
QED 0.564
Synth 3.544
Natural Product Likeliness 0.895
NR-PPAR-gamma 0.509
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.015
CACO-2 -4.627
Distribution
MDCK 0.0000482
BBB 0.052
PPB 0.961652
VDSS 0.212
Metabolism
FU 0.0279013
CYP1A2-inh 0.035
CYP1A2-sub 0.377
CYP2c19-inh 0.085
CYP2c19-sub 0.062
CYP2c9-inh 0.144
CYP2c9-sub 0.976
CYP2d6-inh 0.016
CYP2d6-sub 0.479
CYP3a4-inh 0.176
CYP3a4-sub 0.083
Excretion
CL 6.806
T12 0.921
Toxicity
hERG 0.019
Ames 0.005
ROA 0.774
SkinSen 0.196
Carcinogencity 0.313
EI 0.014
Respiratory 0.036
NR-Aromatase 0.023
Antiviral Prediction
Antiviral No
Prediction 0.593669
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