Chemoinformaics analysis of [(1R,2R,5R)-6,6-DIMETHYL-2-BICYCLO[3.1.1]HEPTANYL]METHANOL


Molecular Weight 154.253 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 17
Exact Molecular Weight 154.136 nRing 3
Solubility: LogS -2.975 nHRing 0
Solubility: LogP 1.675 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 0.504
Synth 5.309
Natural Product Likeliness 3.624
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.902
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.533
MDCK 0.0000313
BBB 0.101
PPB 0.833962
VDSS 0.529
FU 0.145389
CYP1A2-inh 0.026
CYP1A2-sub 0.161
CYP2c19-inh 0.018
CYP2c19-sub 0.4
CYP2c9-inh 0.014
CYP2c9-sub 0.054
CYP2d6-inh 0.008
CYP2d6-sub 0.118
CYP3a4-inh 0.191
CYP3a4-sub 0.203
CL 4.235
T12 0.817
hERG 0.028
Ames 0.047
ROA 0.046
SkinSen 0.126
Carcinogencity 0.64
EI 0.085
Respiratory 0.845
NR-Aromatase 0.795
Antiviral No
Prediction 0.942817