Chemoinformaics analysis of 2-HEXYLDECAN-1-OL


Molecular Weight 242.447 nRot 13
Heavy Atom Molecular Weight 208.175 nRig 7
Exact Molecular Weight 242.261 nRing 0
Solubility: LogS -2.419 nHRing 0
Solubility: LogP 2.644 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 50.193
nHD 1 BPOL 34.109
QED 0.64
Synth 1.427
Natural Product Likeliness -0.209
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.288
MDCK 0.0000495
BBB 0.721
PPB 0.824659
VDSS 1.332
FU 0.173519
CYP1A2-inh 0.971
CYP1A2-sub 0.178
CYP2c19-inh 0.859
CYP2c19-sub 0.238
CYP2c9-inh 0.195
CYP2c9-sub 0.149
CYP2d6-inh 0.035
CYP2d6-sub 0.18
CYP3a4-inh 0.023
CYP3a4-sub 0.377
CL 13.337
T12 0.891
hERG 0.114
Ames 0.065
ROA 0.035
SkinSen 0.535
Carcinogencity 0.341
EI 0.959
Respiratory 0.038
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.697274