Chemoinformaics analysis of 3,14-Dihydroxycarda-5,20(22)-dienolide


Molecular Weight 372.505 nRot 1
Heavy Atom Molecular Weight 340.249 nRig 25
Exact Molecular Weight 372.23 nRing 5
Solubility: LogS -4.805 nHRing 1
Solubility: LogP 3.633 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 62.9554
nHD 2 BPOL 34.7066
QED 0.634
Synth 4.693
Natural Product Likeliness 2.65
NR-PPAR-gamma 0.512
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.004
HIA 0.015
CACO-2 -4.846
MDCK 0.0000162
BBB 0.703
PPB 0.970689
VDSS 1.47
FU 0.0361364
CYP1A2-inh 0.039
CYP1A2-sub 0.734
CYP2c19-inh 0.049
CYP2c19-sub 0.69
CYP2c9-inh 0.182
CYP2c9-sub 0.825
CYP2d6-inh 0.026
CYP2d6-sub 0.822
CYP3a4-inh 0.189
CYP3a4-sub 0.228
CL 18.227
T12 0.072
hERG 0.016
Ames 0.017
ROA 0.983
SkinSen 0.051
Carcinogencity 0.924
EI 0.009
Respiratory 0.936
NR-Aromatase 0.686
Antiviral No
Prediction 0.602185