Chemoinformaics analysis of STIGMASTA-7,22-DIEN-3BETA,4BETA-DIOL


Molecular Weight 428.701 nRot 5
Heavy Atom Molecular Weight 380.317 nRig 21
Exact Molecular Weight 428.365 nRing 4
Solubility: LogS -6.468 nHRing 0
Solubility: LogP 6.676 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 79 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 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 2 No. of Arom Bond 0
nHA 2 APOL 82.0401
nHD 2 BPOL 48.1539
QED 0.474
Synth 4.884
Natural Product Likeliness 2.947
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.01
Pgp-sub 0.001
HIA 0.043
CACO-2 -4.626
MDCK 0.00001
BBB 0.903
PPB 0.990282
VDSS 1.161
FU 0.0147731
CYP1A2-inh 0.026
CYP1A2-sub 0.553
CYP2c19-inh 0.04
CYP2c19-sub 0.895
CYP2c9-inh 0.1
CYP2c9-sub 0.198
CYP2d6-inh 0.01
CYP2d6-sub 0.666
CYP3a4-inh 0.311
CYP3a4-sub 0.635
CL 15.448
T12 0.013
hERG 0.006
Ames 0.033
ROA 0.169
SkinSen 0.008
Carcinogencity 0.021
EI 0.007
Respiratory 0.703
NR-Aromatase 0.003
Antiviral No
Prediction 0.639236