Chemoinformaics analysis of 1-Decane,2, 4-dimethyl-


Molecular Weight 484.677 nRot 8
Heavy Atom Molecular Weight 440.325 nRig 18
Exact Molecular Weight 484.319 nRing 2
Solubility: LogS -4.307 nHRing 1
Solubility: LogP 7.497 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 79 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 83.4489
nHD 0 BPOL 49.3491
QED 0.227
Synth 5.689
Natural Product Likeliness 1.824
NR-PPAR-gamma 0.364
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.043
HIA 0.207
CACO-2 -4.994
MDCK 0.0000184
BBB 0.072
PPB 0.952882
VDSS 2.406
FU 0.0611677
CYP1A2-inh 0.007
CYP1A2-sub 0.398
CYP2c19-inh 0.351
CYP2c19-sub 0.936
CYP2c9-inh 0.161
CYP2c9-sub 0.117
CYP2d6-inh 0.006
CYP2d6-sub 0.03
CYP3a4-inh 0.803
CYP3a4-sub 0.905
CL 13.612
T12 0.033
hERG 0.001
Ames 0.458
ROA 0.938
SkinSen 0.022
Carcinogencity 0.251
EI 0.076
Respiratory 0.946
NR-Aromatase 0.541
Antiviral Yes
Prediction 0.723162