Chemoinformaics analysis of CAPROIC ACID PROPYL ESTER


Molecular Weight 158.241 nRot 6
Heavy Atom Molecular Weight 140.097 nRig 1
Exact Molecular Weight 158.131 nRing 0
Solubility: LogS -3.112 nHRing 0
Solubility: LogP 3.273 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 28.6363
nHD 0 BPOL 20.6617
QED 0.438
Synth 1.655
Natural Product Likeliness 0.11
NR-PPAR-gamma 0.019
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.182
Pgp-sub 0.008
HIA 0.002
CACO-2 -4.33
MDCK 0.0000304
BBB 0.941
PPB 0.838845
VDSS 0.557
FU 0.249986
CYP1A2-inh 0.982
CYP1A2-sub 0.664
CYP2c19-inh 0.736
CYP2c19-sub 0.486
CYP2c9-inh 0.454
CYP2c9-sub 0.737
CYP2d6-inh 0.03
CYP2d6-sub 0.155
CYP3a4-inh 0.076
CYP3a4-sub 0.182
CL 11.833
T12 0.79
hERG 0.072
Ames 0.007
ROA 0.063
SkinSen 0.774
Carcinogencity 0.268
EI 0.985
Respiratory 0.203
NR-Aromatase 0.016
Antiviral No
Prediction 0.95098