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

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Chemoinformaics analysis of 2-Decen-1-ol, (Z)-


Physiochemical Properties
Molecular Weight 156.269 nRot 7
Heavy Atom Molecular Weight 136.109 nRig 1
Exact Molecular Weight 156.151 nRing 0
Solubility: LogS 0.689 nHRing 0
Solubility: LogP 0.309 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 30.8379
nHD 1 BPOL 20.0641
Medicinal Chemistry Properties
QED 0.451
Synth 1.846
Natural Product Likeliness 0.155
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.021
HIA 0.005
CACO-2 -4.29
Distribution
MDCK 0.0000278
BBB 0.987
PPB 0.283521
VDSS 0.675
Metabolism
FU 0.775872
CYP1A2-inh 0.348
CYP1A2-sub 0.85
CYP2c19-inh 0.07
CYP2c19-sub 0.88
CYP2c9-inh 0.012
CYP2c9-sub 0.664
CYP2d6-inh 0.01
CYP2d6-sub 0.712
CYP3a4-inh 0.007
CYP3a4-sub 0.266
Excretion
CL 8.432
T12 0.805
Toxicity
hERG 0.021
Ames 0.008
ROA 0.038
SkinSen 0.31
Carcinogencity 0.1
EI 0.988
Respiratory 0.029
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.91695
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