Chemoinformaics analysis of Decahydronaphthalene


Molecular Weight 138.254 nRot 0
Heavy Atom Molecular Weight 120.11 nRig 11
Exact Molecular Weight 138.141 nRing 2
Solubility: LogS -5.136 nHRing 0
Solubility: LogP 4.8 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 28.7023
nHD 0 BPOL 18.0577
QED 0.481
Synth 1.679
Natural Product Likeliness 0.367
NR-PPAR-gamma 0.019
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.522
MDCK 0.0000173
BBB 0.611
PPB 0.968903
VDSS 2.618
FU 0.0146089
CYP1A2-inh 0.574
CYP1A2-sub 0.644
CYP2c19-inh 0.505
CYP2c19-sub 0.343
CYP2c9-inh 0.395
CYP2c9-sub 0.717
CYP2d6-inh 0.365
CYP2d6-sub 0.152
CYP3a4-inh 0.218
CYP3a4-sub 0.18
CL 5.877
T12 0.101
hERG 0.074
Ames 0.022
ROA 0.067
SkinSen 0.909
Carcinogencity 0.071
EI 0.991
Respiratory 0.291
NR-Aromatase 0.02
Antiviral No
Prediction 0.928983