Chemoinformaics analysis of 6,7-Dimethyl-1,2,3,5,8,8a-hexahydronaphthalene


Molecular Weight 162.276 nRot 0
Heavy Atom Molecular Weight 144.132 nRig 11
Exact Molecular Weight 162.141 nRing 2
Solubility: LogS -4.625 nHRing 0
Solubility: LogP 5.083 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 32.0423
nHD 0 BPOL 18.0577
QED 0.475
Synth 3.619
Natural Product Likeliness 0.747
NR-PPAR-gamma 0.105
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.679
Pgp-sub 0
HIA 0.005
CACO-2 -4.416
MDCK 0.0000192
BBB 0.852
PPB 0.951003
VDSS 4.96
FU 0.0266892
CYP1A2-inh 0.842
CYP1A2-sub 0.382
CYP2c19-inh 0.555
CYP2c19-sub 0.532
CYP2c9-inh 0.382
CYP2c9-sub 0.776
CYP2d6-inh 0.086
CYP2d6-sub 0.601
CYP3a4-inh 0.194
CYP3a4-sub 0.233
CL 14.879
T12 0.193
hERG 0.003
Ames 0.014
ROA 0.018
SkinSen 0.944
Carcinogencity 0.861
EI 0.99
Respiratory 0.841
NR-Aromatase 0.013
Antiviral No
Prediction 0.773875