Chemoinformaics analysis of 7,22-STIGMASTADIEN-3BETA-OL


Molecular Weight 412.702 nRot 5
Heavy Atom Molecular Weight 364.318 nRig 21
Exact Molecular Weight 412.371 nRing 4
Solubility: LogS -7.098 nHRing 0
Solubility: LogP 7.231 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 0.457
Synth 4.733
Natural Product Likeliness 2.85
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.009
Pgp-sub 0
HIA 0.011
CACO-2 -4.615
MDCK 0.000008
BBB 0.883
PPB 0.989631
VDSS 1.585
FU 0.0114836
CYP1A2-inh 0.048
CYP1A2-sub 0.599
CYP2c19-inh 0.076
CYP2c19-sub 0.927
CYP2c9-inh 0.126
CYP2c9-sub 0.105
CYP2d6-inh 0.038
CYP2d6-sub 0.64
CYP3a4-inh 0.469
CYP3a4-sub 0.736
CL 16.356
T12 0.01
hERG 0.004
Ames 0.016
ROA 0.052
SkinSen 0.015
Carcinogencity 0.028
EI 0.015
Respiratory 0.595
NR-Aromatase 0.004
Antiviral No
Prediction 0.70888