Chemoinformaics analysis of cis-5-Dodecenoic acid


Molecular Weight 198.306 nRot 9
Heavy Atom Molecular Weight 176.13 nRig 2
Exact Molecular Weight 198.162 nRing 0
Solubility: LogS -3.262 nHRing 0
Solubility: LogP 3.294 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 36.3134
nHD 1 BPOL 22.9386
QED 0.452
Synth 2.009
Natural Product Likeliness 1.284
NR-PPAR-gamma 0.973
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.018
CACO-2 -4.933
MDCK 0.0000351
BBB 0.252
PPB 0.947381
VDSS 0.262
FU 0.0233097
CYP1A2-inh 0.1
CYP1A2-sub 0.682
CYP2c19-inh 0.028
CYP2c19-sub 0.539
CYP2c9-inh 0.09
CYP2c9-sub 0.98
CYP2d6-inh 0.01
CYP2d6-sub 0.516
CYP3a4-inh 0.015
CYP3a4-sub 0.042
CL 3.651
T12 0.856
hERG 0.02
Ames 0.017
ROA 0.069
SkinSen 0.719
Carcinogencity 0.32
EI 0.977
Respiratory 0.312
NR-Aromatase 0.021
Antiviral Yes
Prediction 0.604668