Chemoinformaics analysis of Stigmast-7-en-3-one


Molecular Weight 412.702 nRot 6
Heavy Atom Molecular Weight 364.318 nRig 21
Exact Molecular Weight 412.371 nRing 4
Solubility: LogS -6.93 nHRing 0
Solubility: LogP 7.467 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 78 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 48 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 81.2381
nHD 0 BPOL 49.0219
QED 0.401
Synth 4.536
Natural Product Likeliness 2.681
NR-PPAR-gamma 0.094
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.276
Pgp-sub 0
HIA 0.004
CACO-2 -4.767
MDCK 0.00000587
BBB 0.978
PPB 0.990421
VDSS 1.449
FU 0.0109313
CYP1A2-inh 0.047
CYP1A2-sub 0.523
CYP2c19-inh 0.097
CYP2c19-sub 0.938
CYP2c9-inh 0.123
CYP2c9-sub 0.298
CYP2d6-inh 0.008
CYP2d6-sub 0.69
CYP3a4-inh 0.294
CYP3a4-sub 0.65
CL 17.138
T12 0.016
hERG 0.014
Ames 0.01
ROA 0.039
SkinSen 0.022
Carcinogencity 0.036
EI 0.014
Respiratory 0.967
NR-Aromatase 0.037
Antiviral No
Prediction 0.678113