Chemoinformaics analysis of Docosane (CAS) n-Docosane -


Molecular Weight 310.61 nRot 19
Heavy Atom Molecular Weight 264.242 nRig 0
Exact Molecular Weight 310.36 nRing 0
Solubility: LogS -7.548 nHRing 0
Solubility: LogP 10.82 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 67.4125
nHD 0 BPOL 46.1475
QED 0.209
Synth 1.059
Natural Product Likeliness 0.111
NR-PPAR-gamma 0.064
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -5.105
MDCK 0.00000541
BBB 0.021
PPB 0.985379
VDSS 4.533
FU 0.0117585
CYP1A2-inh 0.079
CYP1A2-sub 0.156
CYP2c19-inh 0.202
CYP2c19-sub 0.06
CYP2c9-inh 0.044
CYP2c9-sub 0.964
CYP2d6-inh 0.178
CYP2d6-sub 0.031
CYP3a4-inh 0.168
CYP3a4-sub 0.024
CL 4.464
T12 0.022
hERG 0.353
Ames 0.008
ROA 0.022
SkinSen 0.968
Carcinogencity 0.023
EI 0.93
Respiratory 0.351
NR-Aromatase 0.083
Antiviral No
Prediction 0.693575