Chemoinformaics analysis of cis-10-Heptadecenoic acid


Molecular Weight 268.441 nRot 14
Heavy Atom Molecular Weight 236.185 nRig 2
Exact Molecular Weight 268.24 nRing 0
Solubility: LogS -3.353 nHRing 0
Solubility: LogP 5.687 No. of Aliphatic Rings 0
Acid Count 1 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 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 32 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 1 APOL 51.3314
nHD 1 BPOL 32.9706
QED 0.323
Synth 2.021
Natural Product Likeliness 0.915
NR-PPAR-gamma 0.982
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.032
CACO-2 -5.026
MDCK 0.0000368
BBB 0.029
PPB 0.987077
VDSS 0.636
FU 0.00630195
CYP1A2-inh 0.275
CYP1A2-sub 0.217
CYP2c19-inh 0.156
CYP2c19-sub 0.134
CYP2c9-inh 0.242
CYP2c9-sub 0.99
CYP2d6-inh 0.015
CYP2d6-sub 0.247
CYP3a4-inh 0.045
CYP3a4-sub 0.025
CL 2.632
T12 0.828
hERG 0.051
Ames 0.016
ROA 0.041
SkinSen 0.931
Carcinogencity 0.106
EI 0.968
Respiratory 0.812
NR-Aromatase 0.063
Antiviral Yes
Prediction 0.66811