Chemoinformaics analysis of Bicyclo[3.1.0]hex-3-EN-2-OL


Molecular Weight 96.129 nRot 0
Heavy Atom Molecular Weight 88.065 nRig 7
Exact Molecular Weight 96.0575 nRing 2
Solubility: LogS -0.78 nHRing 0
Solubility: LogP 0.756 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 16.1563
nHD 1 BPOL 8.02566
QED 0.437
Synth 4.28
Natural Product Likeliness 3.238
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.063
CACO-2 -4.374
MDCK 0.000173379
BBB 0.994
PPB 0.23198
VDSS 1.054
FU 0.667931
CYP1A2-inh 0.181
CYP1A2-sub 0.837
CYP2c19-inh 0.028
CYP2c19-sub 0.627
CYP2c9-inh 0.012
CYP2c9-sub 0.652
CYP2d6-inh 0.007
CYP2d6-sub 0.716
CYP3a4-inh 0.032
CYP3a4-sub 0.254
CL 11.17
T12 0.7
hERG 0.007
Ames 0.054
ROA 0.511
SkinSen 0.053
Carcinogencity 0.171
EI 0.925
Respiratory 0.103
NR-Aromatase 0.003
Antiviral No
Prediction 0.946761