Chemoinformaics analysis of (24E)-24-N-PROPYLIDENECHOLESTEROL


Molecular Weight 412.702 nRot 5
Heavy Atom Molecular Weight 364.318 nRig 21
Exact Molecular Weight 412.371 nRing 4
Solubility: LogS -6.734 nHRing 0
Solubility: LogP 7.396 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 78 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 81.2381
nHD 1 BPOL 48.1539
QED 0.454
Synth 4.494
Natural Product Likeliness 2.897
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.974
Pgp-sub 0.109
HIA 0.003
CACO-2 -4.633
MDCK 0.0000114
BBB 0.366
PPB 0.919985
VDSS 1.575
FU 0.0171698
CYP1A2-inh 0.111
CYP1A2-sub 0.491
CYP2c19-inh 0.145
CYP2c19-sub 0.91
CYP2c9-inh 0.307
CYP2c9-sub 0.313
CYP2d6-inh 0.392
CYP2d6-sub 0.674
CYP3a4-inh 0.624
CYP3a4-sub 0.574
CL 6.452
T12 0.039
hERG 0.141
Ames 0.005
ROA 0.008
SkinSen 0.951
Carcinogencity 0.157
EI 0.37
Respiratory 0.627
NR-Aromatase 0.073
Antiviral No
Prediction 0.6863