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

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Chemoinformaics analysis of 4-Vinylphenol


Physiochemical Properties
Molecular Weight 120.151 nRot 1
Heavy Atom Molecular Weight 112.087 nRig 7
Exact Molecular Weight 120.058 nRing 1
Solubility: LogS -1.573 nHRing 0
Solubility: LogP 2.31 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 1 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 1 No. of Arom Bond 6
nHA 1 APOL 19.4963
nHD 1 BPOL 8.02566
Medicinal Chemistry Properties
QED 0.601
Synth 1.863
Natural Product Likeliness 0.864
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.004
HIA 0.006
CACO-2 -4.446
Distribution
MDCK 0.0000222
BBB 0.187
PPB 0.714452
VDSS 1.293
Metabolism
FU 0.212233
CYP1A2-inh 0.866
CYP1A2-sub 0.115
CYP2c19-inh 0.169
CYP2c19-sub 0.276
CYP2c9-inh 0.111
CYP2c9-sub 0.932
CYP2d6-inh 0.032
CYP2d6-sub 0.872
CYP3a4-inh 0.065
CYP3a4-sub 0.265
Excretion
CL 15.607
T12 0.876
Toxicity
hERG 0.024
Ames 0.112
ROA 0.567
SkinSen 0.755
Carcinogencity 0.682
EI 0.994
Respiratory 0.439
NR-Aromatase 0.013
Antiviral Prediction
Antiviral No
Prediction 0.899946
OSADHI

A database of all the medicinal plants having PAN India presence.
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