Chemoinformaics analysis of (1R,5S)-2-methyl-5-(propan-2-yl)bicyclo[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 -3.98 nHRing 0
Solubility: LogP 3.785 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 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.28
MDCK 0.0000236
BBB 0.696
PPB 0.914769
VDSS 1.979
FU 0.0975813
CYP1A2-inh 0.701
CYP1A2-sub 0.453
CYP2c19-inh 0.267
CYP2c19-sub 0.914
CYP2c9-inh 0.165
CYP2c9-sub 0.414
CYP2d6-inh 0.081
CYP2d6-sub 0.583
CYP3a4-inh 0.234
CYP3a4-sub 0.289
CL 16.534
T12 0.19
hERG 0.014
Ames 0.013
ROA 0.072
SkinSen 0.103
Carcinogencity 0.463
EI 0.983
Respiratory 0.113
NR-Aromatase 0.006
Antiviral No
Prediction 0.906851