Chemoinformaics analysis of 1-naphthalenecarboxaldehyde


Molecular Weight 156.184 nRot 1
Heavy Atom Molecular Weight 148.12 nRig 12
Exact Molecular Weight 156.058 nRing 2
Solubility: LogS -3.36 nHRing 0
Solubility: LogP 2.831 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 2
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 1 No. of Arom Bond 11
nHA 1 APOL 24.5063
nHD 0 BPOL 8.89366
QED 0.58
Synth 1.605
Natural Product Likeliness -0.201
NR-PPAR-gamma 0.232
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.013
CACO-2 -4.412
MDCK 0.0000198
BBB 0.781
PPB 0.939987
VDSS 0.939
FU 0.0610412
CYP1A2-inh 0.984
CYP1A2-sub 0.323
CYP2c19-inh 0.786
CYP2c19-sub 0.288
CYP2c9-inh 0.286
CYP2c9-sub 0.773
CYP2d6-inh 0.062
CYP2d6-sub 0.808
CYP3a4-inh 0.055
CYP3a4-sub 0.191
CL 4.1
T12 0.392
hERG 0.053
Ames 0.336
ROA 0.019
SkinSen 0.907
Carcinogencity 0.699
EI 0.997
Respiratory 0.968
NR-Aromatase 0.025
Antiviral No
Prediction 0.638211