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

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Chemoinformaics analysis of 3-Methylstyrene


Physiochemical Properties
Molecular Weight 118.179 nRot 1
Heavy Atom Molecular Weight 108.099 nRig 7
Exact Molecular Weight 118.078 nRing 1
Solubility: LogS -3.366 nHRing 0
Solubility: LogP 3.289 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 0 APOL 21.6979
nHD 0 BPOL 10.0321
Medicinal Chemistry Properties
QED 0.531
Synth 1.798
Natural Product Likeliness -0.354
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0.007
HIA 0.003
CACO-2 -4.357
Distribution
MDCK 0.0000245
BBB 0.981
PPB 0.85855
VDSS 1.564
Metabolism
FU 0.114505
CYP1A2-inh 0.935
CYP1A2-sub 0.873
CYP2c19-inh 0.299
CYP2c19-sub 0.798
CYP2c9-inh 0.14
CYP2c9-sub 0.763
CYP2d6-inh 0.02
CYP2d6-sub 0.874
CYP3a4-inh 0.039
CYP3a4-sub 0.311
Excretion
CL 10.673
T12 0.646
Toxicity
hERG 0.034
Ames 0.052
ROA 0.03
SkinSen 0.637
Carcinogencity 0.43
EI 0.994
Respiratory 0.156
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.888642
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A database of all the medicinal plants having PAN India presence.
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