Chemoinformaics analysis of  1-Dehydrotrillenogenin


Molecular Weight 474.55 nRot 1
Heavy Atom Molecular Weight 440.278 nRig 32
Exact Molecular Weight 474.225 nRing 6
Solubility: LogS -3.635 nHRing 2
Solubility: LogP 0.945 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 68 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 72.507
nHD 4 BPOL 39.317
QED 0.412
Synth 6.136
Natural Product Likeliness 2.634
NR-PPAR-gamma 0.253
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.085
HIA 0.795
CACO-2 -5.104
MDCK 0.000148715
BBB 0.891
PPB 0.782006
VDSS 0.916
FU 0.137136
CYP1A2-inh 0.005
CYP1A2-sub 0.323
CYP2c19-inh 0.007
CYP2c19-sub 0.632
CYP2c9-inh 0.002
CYP2c9-sub 0.057
CYP2d6-inh 0.001
CYP2d6-sub 0.073
CYP3a4-inh 0.164
CYP3a4-sub 0.632
CL 6.161
T12 0.056
hERG 0.008
Ames 0.018
ROA 0.99
SkinSen 0.014
Carcinogencity 0.765
EI 0.005
Respiratory 0.967
NR-Aromatase 0.039
Antiviral Yes
Prediction 0.757895