Chemoinformaics analysis of N-Stearoylsphingosine


Molecular Weight 565.968 nRot 32
Heavy Atom Molecular Weight 494.4 nRig 2
Exact Molecular Weight 565.543 nRing 0
Solubility: LogS -4.127 nHRing 0
Solubility: LogP 11.431 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 111 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 71 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 110.968
nHD 3 BPOL 72.6657
QED 0.056
Synth 3.281
Natural Product Likeliness 0.773
NR-PPAR-gamma 0.859
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.499
HIA 0.032
CACO-2 -5.296
MDCK 0.00000477
BBB 0.003
PPB 0.997201
VDSS 1.766
FU 0.0118917
CYP1A2-inh 0.036
CYP1A2-sub 0.148
CYP2c19-inh 0.118
CYP2c19-sub 0.038
CYP2c9-inh 0.037
CYP2c9-sub 0.989
CYP2d6-inh 0.449
CYP2d6-sub 0.027
CYP3a4-inh 0.231
CYP3a4-sub 0.011
CL 3.431
T12 0.073
hERG 0.523
Ames 0.005
ROA 0.036
SkinSen 0.969
Carcinogencity 0.008
EI 0.246
Respiratory 0.639
NR-Aromatase 0.083
Antiviral Yes
Prediction 0.629889