Chemoinformaics analysis of 4,7,7-TRIMETHYLBICYCLO[4.1.0]HEPT-4-EN-3-OL


Molecular Weight 152.237 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 8
Exact Molecular Weight 152.12 nRing 2
Solubility: LogS -2.412 nHRing 0
Solubility: LogP 2.287 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
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 0 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 4.138
Natural Product Likeliness 3.567
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.082
HIA 0.008
CACO-2 -4.386
MDCK 0.0000214
BBB 0.965
PPB 0.624218
VDSS 1.279
FU 0.347266
CYP1A2-inh 0.13
CYP1A2-sub 0.273
CYP2c19-inh 0.041
CYP2c19-sub 0.871
CYP2c9-inh 0.091
CYP2c9-sub 0.823
CYP2d6-inh 0.005
CYP2d6-sub 0.729
CYP3a4-inh 0.018
CYP3a4-sub 0.313
CL 12.527
T12 0.186
hERG 0.01
Ames 0.009
ROA 0.12
SkinSen 0.068
Carcinogencity 0.044
EI 0.563
Respiratory 0.808
NR-Aromatase 0.003
Antiviral No
Prediction 0.941852