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

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Chemoinformaics analysis of 2-Octen-4-ol


Physiochemical Properties
Molecular Weight 128.215 nRot 4
Heavy Atom Molecular Weight 112.087 nRig 1
Exact Molecular Weight 128.12 nRing 0
Solubility: LogS -1.84 nHRing 0
Solubility: LogP 2.338 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 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 16 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 24.8307
nHD 1 BPOL 16.0513
Medicinal Chemistry Properties
QED 0.575
Synth 2.97
Natural Product Likeliness 1.859
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.029
HIA 0.459
CACO-2 -4.175
Distribution
MDCK 0.000037
BBB 0.997
PPB 0.927651
VDSS 0.888
Metabolism
FU 0.0835708
CYP1A2-inh 0.371
CYP1A2-sub 0.913
CYP2c19-inh 0.099
CYP2c19-sub 0.839
CYP2c9-inh 0.031
CYP2c9-sub 0.923
CYP2d6-inh 0.025
CYP2d6-sub 0.571
CYP3a4-inh 0.013
CYP3a4-sub 0.204
Excretion
CL 8.51
T12 0.652
Toxicity
hERG 0.011
Ames 0.012
ROA 0.039
SkinSen 0.467
Carcinogencity 0.05
EI 0.982
Respiratory 0.118
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.956514
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