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


Molecular Weight 154.253 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 24
Exact Molecular Weight 154.136 nRing 3
Solubility: LogS -3.265 nHRing 0
Solubility: LogP 4.436 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 0.177
Synth 4.013
Natural Product Likeliness 1.967
NR-PPAR-gamma 0.875
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.172
Pgp-sub 0.043
HIA 0.594
CACO-2 -6.335
MDCK 0.00000708
BBB 0.002
PPB 0.950917
VDSS 0.428
FU 0.0469636
CYP1A2-inh 0.04
CYP1A2-sub 0.858
CYP2c19-inh 0.039
CYP2c19-sub 0.057
CYP2c9-inh 0.619
CYP2c9-sub 0.663
CYP2d6-inh 0.027
CYP2d6-sub 0.21
CYP3a4-inh 0.077
CYP3a4-sub 0.346
CL 10.49
T12 0.72
hERG 0.102
Ames 0.129
ROA 0.206
SkinSen 0.959
Carcinogencity 0.027
EI 0.902
Respiratory 0.028
NR-Aromatase 0.651
Antiviral No
Prediction 0.934817