Chemoinformaics analysis of 5-ISOPROPYLBICYCLO-(3,1.0)-HEXAN-2-ONE


Molecular Weight 138.21 nRot 1
Heavy Atom Molecular Weight 124.098 nRig 8
Exact Molecular Weight 138.104 nRing 2
Solubility: LogS -1.72 nHRing 0
Solubility: LogP 1.839 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 25.1671
nHD 0 BPOL 14.9129
QED 0.541
Synth 4.071
Natural Product Likeliness 2.664
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.409
MDCK 0.000028
BBB 0.963
PPB 0.582678
VDSS 0.979
FU 0.461489
CYP1A2-inh 0.101
CYP1A2-sub 0.399
CYP2c19-inh 0.069
CYP2c19-sub 0.88
CYP2c9-inh 0.052
CYP2c9-sub 0.361
CYP2d6-inh 0.01
CYP2d6-sub 0.633
CYP3a4-inh 0.04
CYP3a4-sub 0.253
CL 14.53
T12 0.71
hERG 0.013
Ames 0.167
ROA 0.161
SkinSen 0.087
Carcinogencity 0.36
EI 0.955
Respiratory 0.187
NR-Aromatase 0.008
Antiviral No
Prediction 0.93894