Chemoinformaics analysis of  Dihydrobrassicasterol


Molecular Weight 400.691 nRot 5
Heavy Atom Molecular Weight 352.307 nRig 20
Exact Molecular Weight 400.371 nRing 4
Solubility: LogS -7.006 nHRing 0
Solubility: LogP 7.308 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 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 28 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 79.5681
nHD 1 BPOL 48.1539
QED 0.47
Synth 4.35
Natural Product Likeliness 2.676
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.377
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.74
MDCK 0.00000891
BBB 0.854
PPB 0.986758
VDSS 1.842
FU 0.0178981
CYP1A2-inh 0.055
CYP1A2-sub 0.523
CYP2c19-inh 0.071
CYP2c19-sub 0.957
CYP2c9-inh 0.093
CYP2c9-sub 0.216
CYP2d6-inh 0.005
CYP2d6-sub 0.445
CYP3a4-inh 0.181
CYP3a4-sub 0.769
CL 17.948
T12 0.015
hERG 0.04
Ames 0.032
ROA 0.023
SkinSen 0.176
Carcinogencity 0.067
EI 0.01
Respiratory 0.502
NR-Aromatase 0.012
Antiviral No
Prediction 0.695432