Chemoinformaics analysis of 24-ETHYLCHOLESTA-5,22-DIEN-3BETA-OL


Molecular Weight 412.702 nRot 5
Heavy Atom Molecular Weight 364.318 nRig 21
Exact Molecular Weight 412.371 nRing 4
Solubility: LogS -6.82 nHRing 0
Solubility: LogP 7.664 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 0.457
Synth 4.571
Natural Product Likeliness 2.802
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.958
Pgp-sub 0.057
HIA 0.003
CACO-2 -4.555
MDCK 0.00000925
BBB 0.154
PPB 0.951151
VDSS 1.719
FU 0.0148396
CYP1A2-inh 0.078
CYP1A2-sub 0.544
CYP2c19-inh 0.172
CYP2c19-sub 0.926
CYP2c9-inh 0.275
CYP2c9-sub 0.077
CYP2d6-inh 0.296
CYP2d6-sub 0.47
CYP3a4-inh 0.792
CYP3a4-sub 0.789
CL 7.444
T12 0.037
hERG 0.025
Ames 0.004
ROA 0.011
SkinSen 0.608
Carcinogencity 0.084
EI 0.458
Respiratory 0.527
NR-Aromatase 0.016
Antiviral No
Prediction 0.678113