Chemoinformaics analysis of STIGMASTA-5,7-DIEN-3-BETA-OL


Molecular Weight 412.702 nRot 6
Heavy Atom Molecular Weight 364.318 nRig 20
Exact Molecular Weight 412.371 nRing 4
Solubility: LogS -6.96 nHRing 0
Solubility: LogP 6.766 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 0.469
Synth 4.529
Natural Product Likeliness 2.875
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.993
Pgp-sub 0.011
HIA 0.004
CACO-2 -4.84
MDCK 0.00000838
BBB 0.811
PPB 0.998871
VDSS 1.485
FU 0.012357
CYP1A2-inh 0.046
CYP1A2-sub 0.562
CYP2c19-inh 0.113
CYP2c19-sub 0.976
CYP2c9-inh 0.101
CYP2c9-sub 0.174
CYP2d6-inh 0.005
CYP2d6-sub 0.198
CYP3a4-inh 0.157
CYP3a4-sub 0.913
CL 14.811
T12 0.024
hERG 0.146
Ames 0.034
ROA 0.34
SkinSen 0.291
Carcinogencity 0.051
EI 0.011
Respiratory 0.931
NR-Aromatase 0.008
Antiviral No
Prediction 0.699492