Chemoinformaics analysis of 4,6,8(14)-Cholestatriene


Molecular Weight 366.633 nRot 5
Heavy Atom Molecular Weight 324.297 nRig 20
Exact Molecular Weight 366.329 nRing 4
Solubility: LogS -7.472 nHRing 0
Solubility: LogP 7.78 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 69 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 73.0953
nHD 0 BPOL 42.1347
QED 0.459
Synth 4.537
Natural Product Likeliness 2.669
NR-PPAR-gamma 0.507
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.001
HIA 0.002
CACO-2 -5.043
MDCK 0.0000128
BBB 0.032
PPB 0.96583
VDSS 2.704
FU 0.0163866
CYP1A2-inh 0.099
CYP1A2-sub 0.553
CYP2c19-inh 0.286
CYP2c19-sub 0.957
CYP2c9-inh 0.209
CYP2c9-sub 0.543
CYP2d6-inh 0.578
CYP2d6-sub 0.434
CYP3a4-inh 0.742
CYP3a4-sub 0.824
CL 3.098
T12 0.1
hERG 0.949
Ames 0.021
ROA 0.041
SkinSen 0.984
Carcinogencity 0.063
EI 0.689
Respiratory 0.937
NR-Aromatase 0.873
Antiviral No
Prediction 0.751482