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

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Chemoinformaics analysis of ETHYL-CROTONATE


Physiochemical Properties
Molecular Weight 114.144 nRot 2
Heavy Atom Molecular Weight 104.064 nRig 2
Exact Molecular Weight 114.068 nRing 0
Solubility: LogS -1.323 nHRing 0
Solubility: LogP 1.643 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 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 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 18.2919
nHD 0 BPOL 12.6361
Medicinal Chemistry Properties
QED 0.397
Synth 2.201
Natural Product Likeliness 0.609
NR-PPAR-gamma 0.123
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.2
Distribution
MDCK 0.0000351
BBB 0.999
PPB 0.597045
VDSS 0.868
Metabolism
FU 0.528101
CYP1A2-inh 0.928
CYP1A2-sub 0.834
CYP2c19-inh 0.419
CYP2c19-sub 0.843
CYP2c9-inh 0.091
CYP2c9-sub 0.52
CYP2d6-inh 0.019
CYP2d6-sub 0.481
CYP3a4-inh 0.017
CYP3a4-sub 0.306
Excretion
CL 10.114
T12 0.821
Toxicity
hERG 0.019
Ames 0.028
ROA 0.168
SkinSen 0.94
Carcinogencity 0.581
EI 0.988
Respiratory 0.624
NR-Aromatase 0.024
Antiviral Prediction
Antiviral No
Prediction 0.945276
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A database of all the medicinal plants having PAN India presence.
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