Chemoinformaics analysis of (1R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-ene


Molecular Weight 136.238 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 7
Exact Molecular Weight 136.125 nRing 2
Solubility: LogS -3.747 nHRing 0
Solubility: LogP 3.907 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 26 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 16 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 27.3687
nHD 0 BPOL 16.0513
QED 0.486
Synth 4.391
Natural Product Likeliness 3.138
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.272
MDCK 0.0000253
BBB 0.403
PPB 0.903263
VDSS 2.251
FU 0.112216
CYP1A2-inh 0.763
CYP1A2-sub 0.374
CYP2c19-inh 0.248
CYP2c19-sub 0.898
CYP2c9-inh 0.135
CYP2c9-sub 0.195
CYP2d6-inh 0.08
CYP2d6-sub 0.365
CYP3a4-inh 0.284
CYP3a4-sub 0.295
CL 17.105
T12 0.215
hERG 0.027
Ames 0.016
ROA 0.148
SkinSen 0.191
Carcinogencity 0.725
EI 0.985
Respiratory 0.481
NR-Aromatase 0.006
Antiviral No
Prediction 0.906851