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

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Chemoinformaics analysis of 2-ETHYLHEXAN-1-OL


Physiochemical Properties
Molecular Weight 130.231 nRot 5
Heavy Atom Molecular Weight 112.087 nRig 2
Exact Molecular Weight 130.136 nRing 0
Solubility: LogS -1.131 nHRing 0
Solubility: LogP 1.043 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 26.1643
nHD 1 BPOL 18.0577
Medicinal Chemistry Properties
QED 0.241
Synth 2.28
Natural Product Likeliness 0.512
NR-PPAR-gamma 0.36
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.003
HIA 0.006
CACO-2 -4.362
Distribution
MDCK 0.000157857
BBB 0.999
PPB 0.339763
VDSS 0.636
Metabolism
FU 0.786226
CYP1A2-inh 0.848
CYP1A2-sub 0.486
CYP2c19-inh 0.305
CYP2c19-sub 0.669
CYP2c9-inh 0.088
CYP2c9-sub 0.44
CYP2d6-inh 0.006
CYP2d6-sub 0.189
CYP3a4-inh 0.015
CYP3a4-sub 0.171
Excretion
CL 6.512
T12 0.841
Toxicity
hERG 0.01
Ames 0.032
ROA 0.014
SkinSen 0.902
Carcinogencity 0.256
EI 0.993
Respiratory 0.344
NR-Aromatase 0.027
Antiviral Prediction
Antiviral No
Prediction 0.94617
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