Chemoinformaics analysis of Monodemalonylsalviadelphin


Molecular Weight 875.718 nRot 13
Heavy Atom Molecular Weight 836.406 nRig 39
Exact Molecular Weight 875.188 nRing 6
Solubility: LogS -3.275 nHRing 3
Solubility: LogP 0.746 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 101 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 62 No. of Aromatic Carbocycles 3
nHetero 23 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 39 No. of Saturated Hetero Cycles 2
No. of Carbon atom 39 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 23 No. of Arom Bond 23
nHA 21 APOL 109.581
nHD 13 BPOL 53.8811
QED 0.026
Synth 5.541
Natural Product Likeliness 1.452
NR-PPAR-gamma 0.903
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.99
HIA 0.889
CACO-2 -6.997
MDCK 0.0000225
BBB 0.049
PPB 0.860575
VDSS 0.638
FU 0.212509
CYP1A2-inh 0.033
CYP1A2-sub 0.004
CYP2c19-inh 0.015
CYP2c19-sub 0.033
CYP2c9-inh 0.003
CYP2c9-sub 0.092
CYP2d6-inh 0.001
CYP2d6-sub 0.116
CYP3a4-inh 0.02
CYP3a4-sub 0.001
CL 3.103
T12 0.966
hERG 0.09
Ames 0.569
ROA 0.019
SkinSen 0.922
Carcinogencity 0.158
EI 0.07
Respiratory 0.008
NR-Aromatase 0.385
Antiviral Yes
Prediction 0.764435