Chemoinformaics analysis of 4a-Methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene


Molecular Weight 150.265 nRot 0
Heavy Atom Molecular Weight 132.121 nRig 11
Exact Molecular Weight 150.141 nRing 2
Solubility: LogS -4.423 nHRing 0
Solubility: LogP 4.355 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 30.3723
nHD 0 BPOL 18.0577
QED 0.462
Synth 3.315
Natural Product Likeliness 1.529
NR-PPAR-gamma 0.136
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0
HIA 0.003
CACO-2 -4.464
MDCK 0.000014
BBB 0.325
PPB 0.939454
VDSS 3.053
FU 0.0610801
CYP1A2-inh 0.713
CYP1A2-sub 0.665
CYP2c19-inh 0.41
CYP2c19-sub 0.898
CYP2c9-inh 0.205
CYP2c9-sub 0.689
CYP2d6-inh 0.24
CYP2d6-sub 0.55
CYP3a4-inh 0.345
CYP3a4-sub 0.208
CL 6.178
T12 0.179
hERG 0.007
Ames 0.02
ROA 0.09
SkinSen 0.063
Carcinogencity 0.677
EI 0.95
Respiratory 0.953
NR-Aromatase 0.294
Antiviral No
Prediction 0.835875