Chemoinformaics analysis of 6BETA-HYDROXYSTIGMASTA-4,22-DIEN-3-ONE


Molecular Weight 426.685 nRot 5
Heavy Atom Molecular Weight 380.317 nRig 23
Exact Molecular Weight 426.35 nRing 4
Solubility: LogS -6.326 nHRing 0
Solubility: LogP 6.148 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 77 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 2 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 29 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 80.7065
nHD 1 BPOL 47.0155
QED 0.433
Synth 4.687
Natural Product Likeliness 2.524
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.886
Pgp-sub 0
HIA 0.007
CACO-2 -4.874
MDCK 0.00000782
BBB 0.979
PPB 0.990406
VDSS 1.318
FU 0.0161073
CYP1A2-inh 0.033
CYP1A2-sub 0.622
CYP2c19-inh 0.067
CYP2c19-sub 0.932
CYP2c9-inh 0.131
CYP2c9-sub 0.14
CYP2d6-inh 0.004
CYP2d6-sub 0.77
CYP3a4-inh 0.31
CYP3a4-sub 0.756
CL 19.64
T12 0.065
hERG 0.014
Ames 0.021
ROA 0.259
SkinSen 0.019
Carcinogencity 0.021
EI 0.009
Respiratory 0.827
NR-Aromatase 0.007
Antiviral No
Prediction 0.642971