Chemoinformaics analysis of 6-OCTADECENOIC-ACID


Molecular Weight 354.651 nRot 16
Heavy Atom Molecular Weight 312.315 nRig 2
Exact Molecular Weight 354.295 nRing 0
Solubility: LogS -7.173 nHRing 0
Solubility: LogP 8.208 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 66 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 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 70.2093
nHD 0 BPOL 60.1787
QED 0.164
Synth 2.448
Natural Product Likeliness 0.595
NR-PPAR-gamma 0.133
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.02
Pgp-sub 0.004
HIA 0.008
CACO-2 -4.698
MDCK 0.0000172
BBB 0.004
PPB 1.00067
VDSS 4.978
FU 0.0039253
CYP1A2-inh 0.856
CYP1A2-sub 0.231
CYP2c19-inh 0.413
CYP2c19-sub 0.156
CYP2c9-inh 0.378
CYP2c9-sub 0.961
CYP2d6-inh 0.029
CYP2d6-sub 0.055
CYP3a4-inh 0.522
CYP3a4-sub 0.042
CL 3.386
T12 0.144
hERG 0.096
Ames 0.004
ROA 0.002
SkinSen 0.977
Carcinogencity 0.06
EI 0.972
Respiratory 0.506
NR-Aromatase 0.394
Antiviral Yes
Prediction 0.591911