Chemoinformaics analysis of 2,7,7-Trimethylbicyclo[3.1.1]hept-1(6)-en-2-ol


Molecular Weight 152.237 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 24
Exact Molecular Weight 152.12 nRing 3
Solubility: LogS -3.374 nHRing 0
Solubility: LogP 4.088 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
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 2 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 0.185
Synth 4.054
Natural Product Likeliness 2.039
NR-PPAR-gamma 0.854
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.123
Pgp-sub 0.038
HIA 0.08
CACO-2 -6.283
MDCK 0.00000698
BBB 0.002
PPB 0.957021
VDSS 0.386
FU 0.0363129
CYP1A2-inh 0.043
CYP1A2-sub 0.867
CYP2c19-inh 0.027
CYP2c19-sub 0.058
CYP2c9-inh 0.591
CYP2c9-sub 0.631
CYP2d6-inh 0.015
CYP2d6-sub 0.206
CYP3a4-inh 0.089
CYP3a4-sub 0.553
CL 9.442
T12 0.648
hERG 0.047
Ames 0.092
ROA 0.185
SkinSen 0.958
Carcinogencity 0.025
EI 0.897
Respiratory 0.036
NR-Aromatase 0.86
Antiviral No
Prediction 0.920852