Chemoinformaics analysis of STIGMAST-5-ENE-3BETA,4ALPHA-DIOL


Molecular Weight 430.717 nRot 6
Heavy Atom Molecular Weight 380.317 nRig 20
Exact Molecular Weight 430.381 nRing 4
Solubility: LogS -6.029 nHRing 0
Solubility: LogP 6.937 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 50 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 2 No. of Arom Bond 0
nHA 2 APOL 83.3736
nHD 2 BPOL 50.1604
QED 0.446
Synth 4.652
Natural Product Likeliness 2.863
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.111
Pgp-sub 0
HIA 0.01
CACO-2 -4.771
MDCK 0.00000932
BBB 0.844
PPB 0.989592
VDSS 1.245
FU 0.0186511
CYP1A2-inh 0.033
CYP1A2-sub 0.544
CYP2c19-inh 0.055
CYP2c19-sub 0.937
CYP2c9-inh 0.102
CYP2c9-sub 0.679
CYP2d6-inh 0.007
CYP2d6-sub 0.549
CYP3a4-inh 0.148
CYP3a4-sub 0.645
CL 14.49
T12 0.014
hERG 0.045
Ames 0.038
ROA 0.062
SkinSen 0.033
Carcinogencity 0.03
EI 0.008
Respiratory 0.744
NR-Aromatase 0.018
Antiviral No
Prediction 0.658114