Chemoinformaics analysis of 1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-OL


Molecular Weight 154.253 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 8
Exact Molecular Weight 154.136 nRing 2
Solubility: LogS -2.67 nHRing 0
Solubility: LogP 2.719 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 29 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 2
No. of Hydrogen atom 18 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 1 No. of Arom Bond 0
nHA 1 APOL 29.5043
nHD 1 BPOL 18.0577
QED 0.567
Synth 4.28
Natural Product Likeliness 2.542
NR-PPAR-gamma 0.065
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.442
MDCK 0.0000247
BBB 0.915
PPB 0.776728
VDSS 1.074
FU 0.373736
CYP1A2-inh 0.083
CYP1A2-sub 0.496
CYP2c19-inh 0.052
CYP2c19-sub 0.902
CYP2c9-inh 0.113
CYP2c9-sub 0.841
CYP2d6-inh 0.005
CYP2d6-sub 0.776
CYP3a4-inh 0.023
CYP3a4-sub 0.213
CL 13.693
T12 0.276
hERG 0.021
Ames 0.011
ROA 0.103
SkinSen 0.59
Carcinogencity 0.071
EI 0.978
Respiratory 0.89
NR-Aromatase 0.011
Antiviral No
Prediction 0.933817