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

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Chemoinformaics analysis of 4-Penten-2-OL


Physiochemical Properties
Molecular Weight 86.134 nRot 2
Heavy Atom Molecular Weight 76.054 nRig 1
Exact Molecular Weight 86.0732 nRing 0
Solubility: LogS 0 nHRing 0
Solubility: LogP 0.862 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 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 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 15.8199
nHD 1 BPOL 10.0321
Medicinal Chemistry Properties
QED 0.496
Synth 3.29
Natural Product Likeliness 1.634
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.249
Distribution
MDCK 0.0000319
BBB 0.988
PPB 0.457958
VDSS 1.168
Metabolism
FU 0.618484
CYP1A2-inh 0.214
CYP1A2-sub 0.75
CYP2c19-inh 0.05
CYP2c19-sub 0.842
CYP2c9-inh 0.009
CYP2c9-sub 0.764
CYP2d6-inh 0.01
CYP2d6-sub 0.766
CYP3a4-inh 0.012
CYP3a4-sub 0.28
Excretion
CL 9.271
T12 0.775
Toxicity
hERG 0.008
Ames 0.034
ROA 0.074
SkinSen 0.279
Carcinogencity 0.078
EI 0.993
Respiratory 0.118
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.942376
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