Chemoinformaics analysis of BUTYL-VALERIANATE


Molecular Weight 158.241 nRot 6
Heavy Atom Molecular Weight 140.097 nRig 1
Exact Molecular Weight 158.131 nRing 0
Solubility: LogS -3.097 nHRing 0
Solubility: LogP 3.293 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 28.6363
nHD 0 BPOL 20.6617
QED 0.438
Synth 1.662
Natural Product Likeliness 0.029
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.169
Pgp-sub 0.008
HIA 0.002
CACO-2 -4.34
MDCK 0.0000305
BBB 0.933
PPB 0.836767
VDSS 0.555
FU 0.243057
CYP1A2-inh 0.984
CYP1A2-sub 0.662
CYP2c19-inh 0.772
CYP2c19-sub 0.547
CYP2c9-inh 0.497
CYP2c9-sub 0.702
CYP2d6-inh 0.047
CYP2d6-sub 0.139
CYP3a4-inh 0.101
CYP3a4-sub 0.182
CL 11.853
T12 0.818
hERG 0.091
Ames 0.006
ROA 0.072
SkinSen 0.814
Carcinogencity 0.275
EI 0.983
Respiratory 0.219
NR-Aromatase 0.016
Antiviral No
Prediction 0.94998