Chemoinformaics analysis of (1S,2S,4R)-1,3,3-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-OL


Molecular Weight 154.253 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 154.136 nRing 2
Solubility: LogS 0.802 nHRing 0
Solubility: LogP 0.571 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 0.703
Synth 1.784
Natural Product Likeliness -1.91
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.132
MDCK 0.000022
BBB 0.976
PPB 0.223178
VDSS 1.389
FU 0.712745
CYP1A2-inh 0.444
CYP1A2-sub 0.753
CYP2c19-inh 0.131
CYP2c19-sub 0.184
CYP2c9-inh 0.022
CYP2c9-sub 0.215
CYP2d6-inh 0.014
CYP2d6-sub 0.223
CYP3a4-inh 0.05
CYP3a4-sub 0.126
CL 5.753
T12 0.722
hERG 0.052
Ames 0.007
ROA 0.46
SkinSen 0.718
Carcinogencity 0.207
EI 0.927
Respiratory 0.764
NR-Aromatase 0.02
Antiviral No
Prediction 0.934817