Chemoinformaics analysis of STIGMASTA-5,25-DIENOL


Molecular Weight 412.702 nRot 7
Heavy Atom Molecular Weight 364.318 nRig 21
Exact Molecular Weight 412.371 nRing 4
Solubility: LogS -6.931 nHRing 0
Solubility: LogP 7.421 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 1 BPOL 48.1539
QED 0.421
Synth 4.491
Natural Product Likeliness 2.744
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.314
Pgp-sub 0
HIA 0.004
CACO-2 -4.733
MDCK 0.00000805
BBB 0.617
PPB 0.98652
VDSS 3.997
FU 0.0140804
CYP1A2-inh 0.083
CYP1A2-sub 0.499
CYP2c19-inh 0.076
CYP2c19-sub 0.907
CYP2c9-inh 0.125
CYP2c9-sub 0.582
CYP2d6-inh 0.013
CYP2d6-sub 0.902
CYP3a4-inh 0.34
CYP3a4-sub 0.531
CL 11.532
T12 0.013
hERG 0.056
Ames 0.025
ROA 0.02
SkinSen 0.113
Carcinogencity 0.083
EI 0.01
Respiratory 0.661
NR-Aromatase 0.552
Antiviral No
Prediction 0.707251