Chemoinformaics analysis of (1S,3R,5S)-6,6-DIMETHYL-2-METHYLIDENEBICYCLO[3.1.1]HEPTAN-3-OL


Molecular Weight 152.237 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 24
Exact Molecular Weight 152.12 nRing 3
Solubility: LogS -3.932 nHRing 0
Solubility: LogP 0.245 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 27 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 16 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 28.1707
nHD 1 BPOL 16.0513
QED 0.238
Synth 3.958
Natural Product Likeliness 1.967
NR-PPAR-gamma 0.941
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.883
HIA 0.789
CACO-2 -6.131
MDCK 0.0000178
BBB 0.073
PPB 0.841187
VDSS 0.936
FU 0.146274
CYP1A2-inh 0.061
CYP1A2-sub 0.073
CYP2c19-inh 0.014
CYP2c19-sub 0.058
CYP2c9-inh 0.014
CYP2c9-sub 0.361
CYP2d6-inh 0.06
CYP2d6-sub 0.212
CYP3a4-inh 0.051
CYP3a4-sub 0.02
CL 5.965
T12 0.793
hERG 0.012
Ames 0.817
ROA 0.065
SkinSen 0.083
Carcinogencity 0.042
EI 0.027
Respiratory 0.028
NR-Aromatase 0.881
Antiviral No
Prediction 0.937852