Chemoinformaics analysis of CAPRIC-ACID-METHYL-ESTER


Molecular Weight 186.295 nRot 8
Heavy Atom Molecular Weight 164.119 nRig 1
Exact Molecular Weight 186.162 nRing 0
Solubility: LogS -4.167 nHRing 0
Solubility: LogP 4.252 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 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 11 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 34.6434
nHD 0 BPOL 24.6746
QED 0.429
Synth 1.592
Natural Product Likeliness 0.37
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.592
Pgp-sub 0.005
HIA 0.003
CACO-2 -4.497
MDCK 0.0000233
BBB 0.985
PPB 0.917423
VDSS 0.587
FU 0.0854316
CYP1A2-inh 0.972
CYP1A2-sub 0.684
CYP2c19-inh 0.709
CYP2c19-sub 0.602
CYP2c9-inh 0.516
CYP2c9-sub 0.898
CYP2d6-inh 0.026
CYP2d6-sub 0.126
CYP3a4-inh 0.182
CYP3a4-sub 0.134
CL 7.809
T12 0.71
hERG 0.076
Ames 0.007
ROA 0.043
SkinSen 0.926
Carcinogencity 0.204
EI 0.978
Respiratory 0.698
NR-Aromatase 0.02
Antiviral No
Prediction 0.669946