Chemoinformaics analysis of Isopropyl dodecanoate


Molecular Weight 242.403 nRot 11
Heavy Atom Molecular Weight 212.163 nRig 1
Exact Molecular Weight 242.225 nRing 0
Solubility: LogS -5.881 nHRing 0
Solubility: LogP 5.783 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 46.6578
nHD 0 BPOL 32.7002
QED 0.382
Synth 1.79
Natural Product Likeliness 0.017
NR-PPAR-gamma 0.059
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.247
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.562
MDCK 0.0000198
BBB 0.462
PPB 0.970993
VDSS 1.152
FU 0.023706
CYP1A2-inh 0.737
CYP1A2-sub 0.2
CYP2c19-inh 0.533
CYP2c19-sub 0.081
CYP2c9-inh 0.433
CYP2c9-sub 0.941
CYP2d6-inh 0.035
CYP2d6-sub 0.016
CYP3a4-inh 0.212
CYP3a4-sub 0.097
CL 6.581
T12 0.487
hERG 0.036
Ames 0.004
ROA 0.027
SkinSen 0.939
Carcinogencity 0.11
EI 0.975
Respiratory 0.693
NR-Aromatase 0.021
Antiviral Yes
Prediction 0.72818