Chemoinformaics analysis of 2-HYDROXY-6-[(Z)-PENTADEC-8-ENYL]BENZOIC ACID


Molecular Weight 346.511 nRot 14
Heavy Atom Molecular Weight 312.239 nRig 37
Exact Molecular Weight 346.251 nRing 1
Solubility: LogS -3.232 nHRing 0
Solubility: LogP 4.668 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 2 APOL 61.817
nHD 2 BPOL 34.977
QED 0.178
Synth 4.126
Natural Product Likeliness 1.207
NR-PPAR-gamma 0.003
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.993
Pgp-sub 0.034
HIA 0.009
CACO-2 -5.804
MDCK 0.000033
BBB 0.045
PPB 0.533155
VDSS 1.052
FU 0.455283
CYP1A2-inh 0.019
CYP1A2-sub 0.991
CYP2c19-inh 0.028
CYP2c19-sub 0.972
CYP2c9-inh 0.004
CYP2c9-sub 0.754
CYP2d6-inh 0
CYP2d6-sub 0.962
CYP3a4-inh 0.066
CYP3a4-sub 0.964
CL 8.291
T12 0.291
hERG 0.96
Ames 0.051
ROA 0.204
SkinSen 0.344
Carcinogencity 0.01
EI 0.004
Respiratory 0.651
NR-Aromatase 0.434
Antiviral Yes
Prediction 0.626958