Chemoinformaics analysis of DEMETHYLMORACIN I


Molecular Weight 310.349 nRot 3
Heavy Atom Molecular Weight 292.205 nRig 17
Exact Molecular Weight 310.121 nRing 3
Solubility: LogS -3.347 nHRing 1
Solubility: LogP 5.091 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 15
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 4 APOL 46.9403
nHD 3 BPOL 19.7937
QED 0.612
Synth 2.748
Natural Product Likeliness 1.826
NR-PPAR-gamma 0.448
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.039
Pgp-sub 0.646
HIA 0.008
CACO-2 -4.967
MDCK 0.0000149
BBB 0.015
PPB 0.990307
VDSS 1.133
FU 0.0206405
CYP1A2-inh 0.984
CYP1A2-sub 0.38
CYP2c19-inh 0.941
CYP2c19-sub 0.057
CYP2c9-inh 0.734
CYP2c9-sub 0.953
CYP2d6-inh 0.947
CYP2d6-sub 0.899
CYP3a4-inh 0.805
CYP3a4-sub 0.121
CL 11.489
T12 0.695
hERG 0.085
Ames 0.038
ROA 0.116
SkinSen 0.931
Carcinogencity 0.068
EI 0.846
Respiratory 0.583
NR-Aromatase 0.883
Antiviral Yes
Prediction 0.773948