Chemoinformaics analysis of 1-Isopropyl-4-methylenebicyclo[3.1.0]hex-2-ene


Molecular Weight 134.222 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 42
Exact Molecular Weight 134.11 nRing 2
Solubility: LogS -2.983 nHRing 0
Solubility: LogP 1.026 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 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 26.0351
nHD 0 BPOL 14.0449
QED 0.075
Synth 6.218
Natural Product Likeliness 1.531
NR-PPAR-gamma 0.198
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.019
Pgp-sub 0.005
HIA 0.994
CACO-2 -7.095
MDCK 0.0000052
BBB 0.001
PPB 0.883463
VDSS 0.48
FU 0.394189
CYP1A2-inh 0.015
CYP1A2-sub 0.003
CYP2c19-inh 0.006
CYP2c19-sub 0.017
CYP2c9-inh 0.151
CYP2c9-sub 0.01
CYP2d6-inh 0
CYP2d6-sub 0.048
CYP3a4-inh 0.002
CYP3a4-sub 0.001
CL 6.124
T12 0.978
hERG 0.017
Ames 0.068
ROA 0
SkinSen 0.92
Carcinogencity 0.011
EI 0.882
Respiratory 0.003
NR-Aromatase 0.112
Antiviral No
Prediction 0.915773