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

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Chemoinformaics analysis of cis-3-Hexen-1-ol


Physiochemical Properties
Molecular Weight 100.161 nRot 3
Heavy Atom Molecular Weight 88.065 nRig 1
Exact Molecular Weight 100.089 nRing 0
Solubility: LogS -1.296 nHRing 0
Solubility: LogP 0.671 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 1 No. of Arom Bond 0
nHA 1 APOL 18.8235
nHD 1 BPOL 12.0385
Medicinal Chemistry Properties
QED 0.53
Synth 2.649
Natural Product Likeliness 2.57
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.015
HIA 0.01
CACO-2 -4.526
Distribution
MDCK 0.000411265
BBB 0.997
PPB 0.4032
VDSS 0.977
Metabolism
FU 0.5678
CYP1A2-inh 0.278
CYP1A2-sub 0.865
CYP2c19-inh 0.034
CYP2c19-sub 0.699
CYP2c9-inh 0.008
CYP2c9-sub 0.568
CYP2d6-inh 0.009
CYP2d6-sub 0.727
CYP3a4-inh 0.013
CYP3a4-sub 0.213
Excretion
CL 8.247
T12 0.932
Toxicity
hERG 0.024
Ames 0.032
ROA 0.032
SkinSen 0.873
Carcinogencity 0.359
EI 0.992
Respiratory 0.154
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.956833
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