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

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Chemoinformaics analysis of Styrene


Physiochemical Properties
Molecular Weight 104.152 nRot 1
Heavy Atom Molecular Weight 96.088 nRig 10
Exact Molecular Weight 104.063 nRing 1
Solubility: LogS -2.498 nHRing 0
Solubility: LogP 1.914 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 18.6943
nHD 0 BPOL 8.02566
Medicinal Chemistry Properties
QED 0.714
Synth 4.342
Natural Product Likeliness 2.105
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.039
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.609
Distribution
MDCK 0.000023
BBB 0.899
PPB 0.575543
VDSS 0.624
Metabolism
FU 0.428433
CYP1A2-inh 0.046
CYP1A2-sub 0.617
CYP2c19-inh 0.08
CYP2c19-sub 0.907
CYP2c9-inh 0.125
CYP2c9-sub 0.886
CYP2d6-inh 0.003
CYP2d6-sub 0.867
CYP3a4-inh 0.02
CYP3a4-sub 0.35
Excretion
CL 14.896
T12 0.594
Toxicity
hERG 0.006
Ames 0.004
ROA 0.034
SkinSen 0.091
Carcinogencity 0.082
EI 0.875
Respiratory 0.044
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.889071
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A database of all the medicinal plants having PAN India presence.
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