Chemoinformaics analysis of 2-Methyl-1-hexadecanol


Molecular Weight 256.474 nRot 14
Heavy Atom Molecular Weight 220.186 nRig 2
Exact Molecular Weight 256.277 nRing 0
Solubility: LogS -3.296 nHRing 0
Solubility: LogP 4.269 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 53.1965
nHD 1 BPOL 36.1155
QED 0.452
Synth 2.059
Natural Product Likeliness 1.487
NR-PPAR-gamma 0.968
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.721
MDCK 0.0000248
BBB 0.73
PPB 0.966438
VDSS 0.344
FU 0.0297697
CYP1A2-inh 0.072
CYP1A2-sub 0.28
CYP2c19-inh 0.023
CYP2c19-sub 0.363
CYP2c9-inh 0.074
CYP2c9-sub 0.981
CYP2d6-inh 0.004
CYP2d6-sub 0.157
CYP3a4-inh 0.016
CYP3a4-sub 0.035
CL 3.386
T12 0.833
hERG 0.011
Ames 0.004
ROA 0.028
SkinSen 0.83
Carcinogencity 0.212
EI 0.987
Respiratory 0.438
NR-Aromatase 0.02
Antiviral Yes
Prediction 0.735896