Chemoinformaics analysis of (7,7-Dimethylbicyclo[4.1.0]hept-2-en-3-yl)methanol


Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 15
Exact Molecular Weight 152.12 nRing 2
Solubility: LogS -3.321 nHRing 0
Solubility: LogP 1.636 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 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 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 1 BPOL 16.0513
QED 0.68
Synth 2.377
Natural Product Likeliness 0.376
NR-PPAR-gamma 0.704
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.615
MDCK 0.0000275
BBB 0.079
PPB 0.833586
VDSS 0.846
FU 0.100913
CYP1A2-inh 0.742
CYP1A2-sub 0.179
CYP2c19-inh 0.22
CYP2c19-sub 0.067
CYP2c9-inh 0.555
CYP2c9-sub 0.801
CYP2d6-inh 0.012
CYP2d6-sub 0.239
CYP3a4-inh 0.027
CYP3a4-sub 0.187
CL 1.894
T12 0.514
hERG 0.022
Ames 0.081
ROA 0.586
SkinSen 0.376
Carcinogencity 0.483
EI 0.588
Respiratory 0.879
NR-Aromatase 0.059
Antiviral No
Prediction 0.940709