Chemoinformaics analysis of Dihydroxyoctadecanoic acid


Molecular Weight 316.482 nRot 16
Heavy Atom Molecular Weight 280.194 nRig 1
Exact Molecular Weight 316.261 nRing 0
Solubility: LogS -4.102 nHRing 0
Solubility: LogP 6.373 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 4 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 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 57.2725
nHD 3 BPOL 36.9835
QED 0.287
Synth 2.224
Natural Product Likeliness 0.384
NR-PPAR-gamma 0.037
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.015
CACO-2 -5.178
MDCK 0.0000309
BBB 0.889
PPB 0.976073
VDSS 0.691
FU 0.0175216
CYP1A2-inh 0.151
CYP1A2-sub 0.164
CYP2c19-inh 0.077
CYP2c19-sub 0.242
CYP2c9-inh 0.16
CYP2c9-sub 0.569
CYP2d6-inh 0.01
CYP2d6-sub 0.027
CYP3a4-inh 0.033
CYP3a4-sub 0.026
CL 2.091
T12 0.352
hERG 0.034
Ames 0.001
ROA 0.015
SkinSen 0.834
Carcinogencity 0.021
EI 0.974
Respiratory 0.317
NR-Aromatase 0.32
Antiviral Yes
Prediction 0.58571