Chemoinformaics analysis of 9-Dehydromanogenin


Molecular Weight 444.612 nRot 0
Heavy Atom Molecular Weight 404.292 nRig 31
Exact Molecular Weight 444.288 nRing 6
Solubility: LogS -4.517 nHRing 2
Solubility: LogP 3.802 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 75.7717
nHD 2 BPOL 44.4683
QED 0.552
Synth 5.798
Natural Product Likeliness 3.361
NR-PPAR-gamma 0.139
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.643
Pgp-sub 0.995
HIA 0.012
CACO-2 -5.052
MDCK 0.00000679
BBB 0.569
PPB 0.738864
VDSS 1.778
FU 0.0875306
CYP1A2-inh 0.012
CYP1A2-sub 0.546
CYP2c19-inh 0.02
CYP2c19-sub 0.852
CYP2c9-inh 0.027
CYP2c9-sub 0.039
CYP2d6-inh 0.003
CYP2d6-sub 0.081
CYP3a4-inh 0.782
CYP3a4-sub 0.497
CL 15.805
T12 0.418
hERG 0.468
Ames 0.176
ROA 0.695
SkinSen 0.932
Carcinogencity 0.671
EI 0.204
Respiratory 0.988
NR-Aromatase 0.537
Antiviral Yes
Prediction 0.777497