Chemoinformaics analysis of METHYL BUTYRATE


Molecular Weight 102.133 nRot 2
Heavy Atom Molecular Weight 92.053 nRig 1
Exact Molecular Weight 102.068 nRing 0
Solubility: LogS -1.073 nHRing 0
Solubility: LogP 1.218 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 16.6219
nHD 0 BPOL 12.6361
QED 0.485
Synth 1.639
Natural Product Likeliness 0.383
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.028
HIA 0.003
CACO-2 -4.218
MDCK 0.0000347
BBB 0.997
PPB 0.228477
VDSS 0.809
FU 0.776938
CYP1A2-inh 0.792
CYP1A2-sub 0.653
CYP2c19-inh 0.205
CYP2c19-sub 0.859
CYP2c9-inh 0.027
CYP2c9-sub 0.671
CYP2d6-inh 0.011
CYP2d6-sub 0.433
CYP3a4-inh 0.013
CYP3a4-sub 0.254
CL 9.839
T12 0.888
hERG 0.018
Ames 0.015
ROA 0.046
SkinSen 0.444
Carcinogencity 0.121
EI 0.985
Respiratory 0.096
NR-Aromatase 0.008
Antiviral No
Prediction 0.942276