Chemoinformaics analysis of CHOLEST-7-EN-3-BETA-OL


Molecular Weight 386.664 nRot 5
Heavy Atom Molecular Weight 340.296 nRig 20
Exact Molecular Weight 386.355 nRing 4
Solubility: LogS -7.108 nHRing 0
Solubility: LogP 7.187 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 74 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 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 76.5645
nHD 1 BPOL 46.1475
QED 0.488
Synth 4.337
Natural Product Likeliness 2.577
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.021
Pgp-sub 0
HIA 0.005
CACO-2 -4.681
MDCK 0.0000129
BBB 0.934
PPB 0.985544
VDSS 1.412
FU 0.0129441
CYP1A2-inh 0.081
CYP1A2-sub 0.341
CYP2c19-inh 0.101
CYP2c19-sub 0.878
CYP2c9-inh 0.149
CYP2c9-sub 0.522
CYP2d6-inh 0.01
CYP2d6-sub 0.321
CYP3a4-inh 0.296
CYP3a4-sub 0.307
CL 16.412
T12 0.014
hERG 0.009
Ames 0.018
ROA 0.041
SkinSen 0.108
Carcinogencity 0.034
EI 0.017
Respiratory 0.881
NR-Aromatase 0.014
Antiviral No
Prediction 0.714122