Chemoinformaics analysis of 4,6,6-Trimethylbicyclo[3.1.1]hept-2-en-4-ol


Molecular Weight 152.237 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 8
Exact Molecular Weight 152.12 nRing 3
Solubility: LogS -2.514 nHRing 0
Solubility: LogP 2.517 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 0.526
Synth 5.12
Natural Product Likeliness 2.712
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.291
MDCK 0.0000276
BBB 0.993
PPB 0.6007
VDSS 1.255
FU 0.5129
CYP1A2-inh 0.039
CYP1A2-sub 0.496
CYP2c19-inh 0.093
CYP2c19-sub 0.832
CYP2c9-inh 0.066
CYP2c9-sub 0.394
CYP2d6-inh 0.009
CYP2d6-sub 0.339
CYP3a4-inh 0.158
CYP3a4-sub 0.316
CL 8.755
T12 0.25
hERG 0.003
Ames 0.004
ROA 0.066
SkinSen 0.045
Carcinogencity 0.041
EI 0.942
Respiratory 0.823
NR-Aromatase 0.014
Antiviral No
Prediction 0.927852