Chemoinformaics analysis of Butanoic acid, 3-methyl-, 4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hex-3-yl ester


Molecular Weight 540.612 nRot 11
Heavy Atom Molecular Weight 508.356 nRig 12
Exact Molecular Weight 540.215 nRing 4
Solubility: LogS -3.547 nHRing 0
Solubility: LogP 3.332 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 72 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 3
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 7 No. of Arom Bond 18
nHA 7 APOL 82.0614
nHD 1 BPOL 40.7826
QED 0.818
Synth 2.878
Natural Product Likeliness 2.264
NR-PPAR-gamma 0.845
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.825
Pgp-sub 0
HIA 0.016
CACO-2 -4.61
MDCK 0.0000211
BBB 0.178
PPB 0.938432
VDSS 0.858
FU 0.0513827
CYP1A2-inh 0.895
CYP1A2-sub 0.798
CYP2c19-inh 0.448
CYP2c19-sub 0.736
CYP2c9-inh 0.43
CYP2c9-sub 0.8
CYP2d6-inh 0.712
CYP2d6-sub 0.321
CYP3a4-inh 0.232
CYP3a4-sub 0.436
CL 3.605
T12 0.544
hERG 0.023
Ames 0.012
ROA 0.659
SkinSen 0.479
Carcinogencity 0.787
EI 0.28
Respiratory 0.261
NR-Aromatase 0.535
Antiviral Yes
Prediction 0.878972