Chemoinformaics analysis of 3,4-Dihydroexcelsin


Molecular Weight 496.597 nRot 4
Heavy Atom Molecular Weight 456.277 nRig 25
Exact Molecular Weight 496.267 nRing 5
Solubility: LogS -3.872 nHRing 2
Solubility: LogP 3.257 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 75 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 77.3097
nHD 4 BPOL 47.0723
QED 0.419
Synth 6.662
Natural Product Likeliness 3.344
NR-PPAR-gamma 0.039
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.543
Pgp-sub 0.996
HIA 0.053
CACO-2 -5.289
MDCK 0.000105798
BBB 0.07
PPB 0.764586
VDSS 0.846
FU 0.222644
CYP1A2-inh 0.015
CYP1A2-sub 0.85
CYP2c19-inh 0.012
CYP2c19-sub 0.702
CYP2c9-inh 0.003
CYP2c9-sub 0.017
CYP2d6-inh 0.004
CYP2d6-sub 0.113
CYP3a4-inh 0.068
CYP3a4-sub 0.196
CL 5.536
T12 0.589
hERG 0.244
Ames 0.011
ROA 0.289
SkinSen 0.16
Carcinogencity 0.012
EI 0.011
Respiratory 0.918
NR-Aromatase 0.462
Antiviral Yes
Prediction 0.762212