Chemoinformaics analysis of 4,22-Stigmastadiene-3-one


Molecular Weight 410.686 nRot 5
Heavy Atom Molecular Weight 364.318 nRig 22
Exact Molecular Weight 410.355 nRing 4
Solubility: LogS -6.424 nHRing 0
Solubility: LogP 7.441 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 76 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 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 1 No. of Arom Bond 0
nHA 1 APOL 79.9045
nHD 0 BPOL 47.0155
QED 0.419
Synth 4.593
Natural Product Likeliness 2.713
NR-PPAR-gamma 0.153
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.979
Pgp-sub 0.005
HIA 0.008
CACO-2 -4.696
MDCK 0.0000115
BBB 0.123
PPB 0.871309
VDSS 1.333
FU 0.0150439
CYP1A2-inh 0.101
CYP1A2-sub 0.626
CYP2c19-inh 0.255
CYP2c19-sub 0.92
CYP2c9-inh 0.339
CYP2c9-sub 0.164
CYP2d6-inh 0.216
CYP2d6-sub 0.391
CYP3a4-inh 0.86
CYP3a4-sub 0.84
CL 2.65
T12 0.152
hERG 0.116
Ames 0.005
ROA 0.619
SkinSen 0.928
Carcinogencity 0.04
EI 0.216
Respiratory 0.968
NR-Aromatase 0.121
Antiviral No
Prediction 0.666685