Chemoinformaics analysis of PROPAN-2-YL PENTANOATE


Molecular Weight 144.214 nRot 4
Heavy Atom Molecular Weight 128.086 nRig 0
Exact Molecular Weight 144.115 nRing 0
Solubility: LogS -4.437 nHRing 0
Solubility: LogP 4.612 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 25.6327
nHD 0 BPOL 18.6553
QED 0.481
Synth 1.645
Natural Product Likeliness -0.027
NR-PPAR-gamma 0.018
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.011
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.339
MDCK 0.0000228
BBB 0.351
PPB 0.946677
VDSS 1.544
FU 0.0469216
CYP1A2-inh 0.872
CYP1A2-sub 0.467
CYP2c19-inh 0.497
CYP2c19-sub 0.467
CYP2c9-inh 0.365
CYP2c9-sub 0.388
CYP2d6-inh 0.012
CYP2d6-sub 0.068
CYP3a4-inh 0.072
CYP3a4-sub 0.09
CL 10.281
T12 0.324
hERG 0.165
Ames 0.004
ROA 0.066
SkinSen 0.897
Carcinogencity 0.075
EI 0.973
Respiratory 0.165
NR-Aromatase 0.036
Antiviral No
Prediction 0.941148