Chemoinformaics analysis of Dihydrocycloartomunin


Molecular Weight 450.487 nRot 4
Heavy Atom Molecular Weight 424.279 nRig 24
Exact Molecular Weight 450.168 nRing 4
Solubility: LogS -3.208 nHRing 2
Solubility: LogP 5.696 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 66.3706
nHD 3 BPOL 32.1594
QED 0.356
Synth 3.874
Natural Product Likeliness 2.309
NR-PPAR-gamma 0.911
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.612
Pgp-sub 0.985
HIA 0.276
CACO-2 -4.928
MDCK 0.00000953
BBB 0.002
PPB 0.800869
VDSS 0.8
FU 0.167499
CYP1A2-inh 0.237
CYP1A2-sub 0.704
CYP2c19-inh 0.863
CYP2c19-sub 0.065
CYP2c9-inh 0.885
CYP2c9-sub 0.932
CYP2d6-inh 0.42
CYP2d6-sub 0.263
CYP3a4-inh 0.194
CYP3a4-sub 0.148
CL 3.507
T12 0.321
hERG 0.004
Ames 0.671
ROA 0.667
SkinSen 0.534
Carcinogencity 0.043
EI 0.713
Respiratory 0.688
NR-Aromatase 0.957
Antiviral Yes
Prediction 0.780269