Chemoinformaics analysis of (1R,6S)-7,7-DIMETHYL-3-METHYLIDENEBICYCLO[4.1.0]HEPTANE


Molecular Weight 136.238 nRot 0
Heavy Atom Molecular Weight 120.11 nRig 25
Exact Molecular Weight 136.125 nRing 2
Solubility: LogS -6.266 nHRing 0
Solubility: LogP 3.266 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 2
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 2
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 0.54
Synth 2.64
Natural Product Likeliness 1.187
NR-PPAR-gamma 0.144
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.093
Pgp-sub 0
HIA 0.002
CACO-2 -4.915
MDCK 0.0000204
BBB 0.317
PPB 0.959972
VDSS 0.662
FU 0.0176103
CYP1A2-inh 0.972
CYP1A2-sub 0.523
CYP2c19-inh 0.905
CYP2c19-sub 0.197
CYP2c9-inh 0.699
CYP2c9-sub 0.913
CYP2d6-inh 0.607
CYP2d6-sub 0.897
CYP3a4-inh 0.833
CYP3a4-sub 0.162
CL 12.78
T12 0.165
hERG 0.056
Ames 0.917
ROA 0.069
SkinSen 0.109
Carcinogencity 0.959
EI 0.616
Respiratory 0.833
NR-Aromatase 0.675
Antiviral No
Prediction 0.9127