Chemoinformaics analysis of 1,17-HEPTADECANEDIOL


Molecular Weight 272.473 nRot 16
Heavy Atom Molecular Weight 236.185 nRig 0
Exact Molecular Weight 272.272 nRing 0
Solubility: LogS -4.782 nHRing 0
Solubility: LogP 5.436 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 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 2 No. of Arom Bond 0
nHA 2 APOL 53.9985
nHD 2 BPOL 36.1155
QED 0.395
Synth 1.276
Natural Product Likeliness 0.326
NR-PPAR-gamma 0.436
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.011
HIA 0.008
CACO-2 -4.85
MDCK 0.0000196
BBB 0.047
PPB 0.963762
VDSS 1.687
FU 0.0189668
CYP1A2-inh 0.392
CYP1A2-sub 0.173
CYP2c19-inh 0.253
CYP2c19-sub 0.047
CYP2c9-inh 0.136
CYP2c9-sub 0.845
CYP2d6-inh 0.005
CYP2d6-sub 0.03
CYP3a4-inh 0.123
CYP3a4-sub 0.036
CL 6.861
T12 0.256
hERG 0.21
Ames 0.006
ROA 0.02
SkinSen 0.958
Carcinogencity 0.056
EI 0.941
Respiratory 0.301
NR-Aromatase 0.339
Antiviral Yes
Prediction 0.638833