Chemoinformaics analysis of (22E)-stigmasta-4,22,25-trien-3-one


Molecular Weight 408.67 nRot 5
Heavy Atom Molecular Weight 364.318 nRig 23
Exact Molecular Weight 408.339 nRing 4
Solubility: LogS -6.685 nHRing 0
Solubility: LogP 7.121 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 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 44 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 78.5709
nHD 0 BPOL 45.0091
QED 0.422
Synth 4.769
Natural Product Likeliness 2.929
NR-PPAR-gamma 0.336
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.366
Pgp-sub 0
HIA 0.01
CACO-2 -4.735
MDCK 0.00000705
BBB 0.932
PPB 0.985316
VDSS 2.663
FU 0.0148622
CYP1A2-inh 0.07
CYP1A2-sub 0.642
CYP2c19-inh 0.128
CYP2c19-sub 0.928
CYP2c9-inh 0.206
CYP2c9-sub 0.242
CYP2d6-inh 0.065
CYP2d6-sub 0.892
CYP3a4-inh 0.62
CYP3a4-sub 0.724
CL 14.683
T12 0.04
hERG 0.015
Ames 0.017
ROA 0.06
SkinSen 0.033
Carcinogencity 0.129
EI 0.011
Respiratory 0.951
NR-Aromatase 0.033
Antiviral No
Prediction 0.634386