Chemoinformaics analysis of Dictamnus albus


Molecular Weight 112.216 nRot 0
Heavy Atom Molecular Weight 96.088 nRig 1
Exact Molecular Weight 112.125 nRing 1
Solubility: LogS -2.486 nHRing 0
Solubility: LogP 3.509 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 24.0287
nHD 0 BPOL 16.0513
QED 0.444
Synth 2.664
Natural Product Likeliness 1.799
NR-PPAR-gamma 0.042
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.02
HIA 0.008
CACO-2 -4.363
MDCK 0.0000256
BBB 0.999
PPB 0.842676
VDSS 0.997
FU 0.184566
CYP1A2-inh 0.622
CYP1A2-sub 0.846
CYP2c19-inh 0.243
CYP2c19-sub 0.652
CYP2c9-inh 0.182
CYP2c9-sub 0.918
CYP2d6-inh 0.014
CYP2d6-sub 0.553
CYP3a4-inh 0.099
CYP3a4-sub 0.184
CL 7.043
T12 0.499
hERG 0.013
Ames 0.022
ROA 0.312
SkinSen 0.718
Carcinogencity 0.054
EI 0.985
Respiratory 0.318
NR-Aromatase 0.011
Antiviral No
Prediction 0.953681