Chemoinformaics analysis of (1R,2S,5S)-2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTAN-2-OL


Molecular Weight 154.253 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 13
Exact Molecular Weight 154.136 nRing 3
Solubility: LogS -2.852 nHRing 0
Solubility: LogP 1.589 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
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 3
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 3
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 0.493
Synth 5.103
Natural Product Likeliness 3.521
NR-PPAR-gamma 0.05
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.01
CACO-2 -4.534
MDCK 0.0000053
BBB 0.292
PPB 0.56131
VDSS 1.205
FU 0.39261
CYP1A2-inh 0.013
CYP1A2-sub 0.111
CYP2c19-inh 0.011
CYP2c19-sub 0.323
CYP2c9-inh 0.004
CYP2c9-sub 0.054
CYP2d6-inh 0.059
CYP2d6-sub 0.067
CYP3a4-inh 0.851
CYP3a4-sub 0.164
CL 5.426
T12 0.821
hERG 0.014
Ames 0.046
ROA 0.035
SkinSen 0.794
Carcinogencity 0.773
EI 0.76
Respiratory 0.852
NR-Aromatase 0.847
Antiviral No
Prediction 0.934817