Chemoinformaics analysis of 3,4-Dihydro-4,7-Dimethyl-1-(2h)-Naphthalenone


Molecular Weight 174.243 nRot 0
Heavy Atom Molecular Weight 160.131 nRig 12
Exact Molecular Weight 174.104 nRing 2
Solubility: LogS -4.048 nHRing 0
Solubility: LogP 3.246 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 30.1771
nHD 0 BPOL 14.9129
QED 0.59
Synth 2.635
Natural Product Likeliness 0.817
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.42
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.541
MDCK 0.0000201
BBB 0.98
PPB 0.903317
VDSS 0.639
FU 0.132497
CYP1A2-inh 0.868
CYP1A2-sub 0.947
CYP2c19-inh 0.758
CYP2c19-sub 0.775
CYP2c9-inh 0.484
CYP2c9-sub 0.511
CYP2d6-inh 0.237
CYP2d6-sub 0.872
CYP3a4-inh 0.188
CYP3a4-sub 0.436
CL 6.092
T12 0.22
hERG 0.023
Ames 0.719
ROA 0.215
SkinSen 0.117
Carcinogencity 0.709
EI 0.932
Respiratory 0.66
NR-Aromatase 0.017
Antiviral No
Prediction 0.688334