Chemoinformaics analysis of (1S,2S,5S)-4,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-3-EN-2-OL


Molecular Weight 152.237 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 17
Exact Molecular Weight 152.12 nRing 3
Solubility: LogS -4.582 nHRing 0
Solubility: LogP 3.475 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 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
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 0.637
Synth 2.504
Natural Product Likeliness 0.651
NR-PPAR-gamma 0.217
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.999
HIA 0.05
CACO-2 -4.738
MDCK 0.0000367
BBB 0.921
PPB 0.745161
VDSS 1.331
FU 0.14522
CYP1A2-inh 0.128
CYP1A2-sub 0.951
CYP2c19-inh 0.175
CYP2c19-sub 0.946
CYP2c9-inh 0.037
CYP2c9-sub 0.778
CYP2d6-inh 0.655
CYP2d6-sub 0.902
CYP3a4-inh 0.114
CYP3a4-sub 0.921
CL 9.623
T12 0.548
hERG 0.195
Ames 0.322
ROA 0.135
SkinSen 0.227
Carcinogencity 0.184
EI 0.244
Respiratory 0.473
NR-Aromatase 0.493
Antiviral No
Prediction 0.929852