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

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Chemoinformaics analysis of 14-methyl-


Physiochemical Properties
Molecular Weight 1215.56 nRot 28
Heavy Atom Molecular Weight 1118.79 nRig 48
Exact Molecular Weight 1214.68 nRing 10
Solubility: LogS -6.312 nHRing 0
Solubility: LogP 13.533 No. of Aliphatic Rings 10
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 10
Atoms Count 180 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 84 No. of Aromatic Carbocycles 0
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 6
No. of Hydrogen atom 96 No. of Saturated Hetero Cycles 0
No. of Carbon atom 68 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 190.052
nHD 2 BPOL 113.732
Medicinal Chemistry Properties
QED 0.046
Synth 7.735
Natural Product Likeliness 0.611
NR-PPAR-gamma 0.951
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.826
Pgp-sub 0.005
HIA 0.014
CACO-2 -5.409
Distribution
MDCK 0.00000353
BBB 0
PPB 1.08749
VDSS 1.469
Metabolism
FU 0.000108667
CYP1A2-inh 0.003
CYP1A2-sub 0.56
CYP2c19-inh 0.089
CYP2c19-sub 0.847
CYP2c9-inh 0.054
CYP2c9-sub 0.895
CYP2d6-inh 0.174
CYP2d6-sub 0.045
CYP3a4-inh 0.917
CYP3a4-sub 0.874
Excretion
CL 4.907
T12 0
Toxicity
hERG 0.109
Ames 0.016
ROA 0.008
SkinSen 0.207
Carcinogencity 0.283
EI 0.008
Respiratory 0.932
NR-Aromatase 0.029
Antiviral Prediction
Antiviral Yes
Prediction 0.839511
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A database of all the medicinal plants having PAN India presence.
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