Chemoinformaics analysis of 7,22-ERGOSTADIENOL


Molecular Weight 398.675 nRot 4
Heavy Atom Molecular Weight 352.307 nRig 21
Exact Molecular Weight 398.355 nRing 4
Solubility: LogS -7.034 nHRing 0
Solubility: LogP 6.902 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 75 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 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 28 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 78.2345
nHD 1 BPOL 46.1475
QED 0.489
Synth 4.651
Natural Product Likeliness 2.888
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.018
Pgp-sub 0.001
HIA 0.012
CACO-2 -4.593
MDCK 0.00000853
BBB 0.885
PPB 0.988409
VDSS 1.516
FU 0.0142461
CYP1A2-inh 0.062
CYP1A2-sub 0.554
CYP2c19-inh 0.064
CYP2c19-sub 0.936
CYP2c9-inh 0.123
CYP2c9-sub 0.104
CYP2d6-inh 0.02
CYP2d6-sub 0.549
CYP3a4-inh 0.451
CYP3a4-sub 0.719
CL 17.724
T12 0.011
hERG 0.003
Ames 0.019
ROA 0.067
SkinSen 0.016
Carcinogencity 0.032
EI 0.016
Respiratory 0.63
NR-Aromatase 0.003
Antiviral No
Prediction 0.687375