Chemoinformaics analysis of Methyl 4-chloro-2,2-dimethyl-4-pentenoate


Molecular Weight 176.643 nRot 3
Heavy Atom Molecular Weight 163.539 nRig 2
Exact Molecular Weight 176.06 nRing 0
Solubility: LogS -2.302 nHRing 0
Solubility: LogP 2.64 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 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 25.8123
nHD 0 BPOL 16.1557
QED 0.617
Synth 2.917
Natural Product Likeliness 0.389
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -4.467
MDCK 0.0000448
BBB 0.995
PPB 0.460115
VDSS 1.023
FU 0.640149
CYP1A2-inh 0.542
CYP1A2-sub 0.689
CYP2c19-inh 0.44
CYP2c19-sub 0.849
CYP2c9-inh 0.06
CYP2c9-sub 0.613
CYP2d6-inh 0.012
CYP2d6-sub 0.712
CYP3a4-inh 0.037
CYP3a4-sub 0.319
CL 7.758
T12 0.387
hERG 0.012
Ames 0.955
ROA 0.141
SkinSen 0.113
Carcinogencity 0.945
EI 0.229
Respiratory 0.901
NR-Aromatase 0.014
Antiviral No
Prediction 0.93641