Chemoinformaics analysis of (2-METHYL-5-PROPAN-2-YL-2-BICYCLO[3.1.0]HEXANYL) ACETATE


Molecular Weight 196.29 nRot 2
Heavy Atom Molecular Weight 176.13 nRig 11
Exact Molecular Weight 196.146 nRing 2
Solubility: LogS -4.856 nHRing 0
Solubility: LogP 4.091 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 34.9799
nHD 0 BPOL 22.6681
QED 0.634
Synth 2.324
Natural Product Likeliness 0.12
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.363
MDCK 0.0000284
BBB 0.19
PPB 0.878198
VDSS 2.073
FU 0.115939
CYP1A2-inh 0.967
CYP1A2-sub 0.942
CYP2c19-inh 0.916
CYP2c19-sub 0.718
CYP2c9-inh 0.67
CYP2c9-sub 0.798
CYP2d6-inh 0.912
CYP2d6-sub 0.901
CYP3a4-inh 0.453
CYP3a4-sub 0.352
CL 4.469
T12 0.455
hERG 0.028
Ames 0.017
ROA 0.13
SkinSen 0.877
Carcinogencity 0.22
EI 0.983
Respiratory 0.868
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.62467