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

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Chemoinformaics analysis of Mexogenin


Physiochemical Properties
Molecular Weight 446.628 nRot 0
Heavy Atom Molecular Weight 404.292 nRig 31
Exact Molecular Weight 446.303 nRing 6
Solubility: LogS -4.401 nHRing 2
Solubility: LogP 3.953 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 77.1053
nHD 2 BPOL 46.4747
Medicinal Chemistry Properties
QED 0.589
Synth 5.551
Natural Product Likeliness 3.343
NR-PPAR-gamma 0.074
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.993
Pgp-sub 0.997
HIA 0.013
CACO-2 -4.916
Distribution
MDCK 0.000014
BBB 0.583
PPB 0.805701
VDSS 1.246
Metabolism
FU 0.0683951
CYP1A2-inh 0.02
CYP1A2-sub 0.674
CYP2c19-inh 0.019
CYP2c19-sub 0.862
CYP2c9-inh 0.039
CYP2c9-sub 0.035
CYP2d6-inh 0.003
CYP2d6-sub 0.105
CYP3a4-inh 0.569
CYP3a4-sub 0.385
Excretion
CL 15.967
T12 0.353
Toxicity
hERG 0.911
Ames 0.062
ROA 0.379
SkinSen 0.932
Carcinogencity 0.519
EI 0.19
Respiratory 0.98
NR-Aromatase 0.535
Antiviral Prediction
Antiviral Yes
Prediction 0.790992
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