Chemoinformaics analysis of 1,2-Octadecanediol


Molecular Weight 286.5 nRot 16
Heavy Atom Molecular Weight 248.196 nRig 6
Exact Molecular Weight 286.287 nRing 0
Solubility: LogS -3.683 nHRing 0
Solubility: LogP 3.593 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 57.0021
nHD 2 BPOL 38.1219
QED 0.534
Synth 1.13
Natural Product Likeliness -0.969
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.009
Pgp-sub 0.005
HIA 0.003
CACO-2 -4.242
MDCK 0.0000212
BBB 0.896
PPB 0.921096
VDSS 2.134
FU 0.0640778
CYP1A2-inh 0.966
CYP1A2-sub 0.938
CYP2c19-inh 0.899
CYP2c19-sub 0.798
CYP2c9-inh 0.578
CYP2c9-sub 0.464
CYP2d6-inh 0.671
CYP2d6-sub 0.774
CYP3a4-inh 0.089
CYP3a4-sub 0.551
CL 10.736
T12 0.517
hERG 0.074
Ames 0.023
ROA 0.037
SkinSen 0.371
Carcinogencity 0.405
EI 0.994
Respiratory 0.066
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.571218