Chemoinformaics analysis of Stigmastan-3,5-diene


Molecular Weight 396.703 nRot 6
Heavy Atom Molecular Weight 348.319 nRig 20
Exact Molecular Weight 396.376 nRing 4
Solubility: LogS -7.42 nHRing 0
Solubility: LogP 8.305 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 77 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 80.4361
nHD 0 BPOL 48.1539
QED 0.42
Synth 4.507
Natural Product Likeliness 2.786
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.925
Pgp-sub 0
HIA 0.004
CACO-2 -4.924
MDCK 0.00000481
BBB 0.487
PPB 0.992408
VDSS 3.252
FU 0.0126501
CYP1A2-inh 0.056
CYP1A2-sub 0.523
CYP2c19-inh 0.106
CYP2c19-sub 0.973
CYP2c9-inh 0.106
CYP2c9-sub 0.478
CYP2d6-inh 0.019
CYP2d6-sub 0.88
CYP3a4-inh 0.344
CYP3a4-sub 0.864
CL 13.914
T12 0.017
hERG 0.978
Ames 0.012
ROA 0.049
SkinSen 0.975
Carcinogencity 0.032
EI 0.013
Respiratory 0.726
NR-Aromatase 0.047
Antiviral No
Prediction 0.706737