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

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Chemoinformaics analysis of Dtxsid30965032


Physiochemical Properties
Molecular Weight 677.832 nRot 5
Heavy Atom Molecular Weight 622.392 nRig 35
Exact Molecular Weight 677.378 nRing 7
Solubility: LogS -3.732 nHRing 3
Solubility: LogP 3.447 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 103 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 48 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 55 No. of Saturated Hetero Cycles 3
No. of Carbon atom 36 No. of Saturated Rings 7
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 12 APOL 106.716
nHD 4 BPOL 66.4344
Medicinal Chemistry Properties
QED 0.247
Synth 7.308
Natural Product Likeliness 2.957
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.979
Pgp-sub 0.983
HIA 0.224
CACO-2 -5.158
Distribution
MDCK 0.000163806
BBB 0.081
PPB 0.666254
VDSS 0.942
Metabolism
FU 0.291206
CYP1A2-inh 0.006
CYP1A2-sub 0.084
CYP2c19-inh 0.01
CYP2c19-sub 0.639
CYP2c9-inh 0.007
CYP2c9-sub 0.034
CYP2d6-inh 0.025
CYP2d6-sub 0.201
CYP3a4-inh 0.308
CYP3a4-sub 0.403
Excretion
CL 2.935
T12 0.033
Toxicity
hERG 0.742
Ames 0.021
ROA 0.798
SkinSen 0.211
Carcinogencity 0.405
EI 0.008
Respiratory 0.976
NR-Aromatase 0.043
Antiviral Prediction
Antiviral Yes
Prediction 0.849606
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