Chemoinformaics analysis of Deltamine 6-acetate


Molecular Weight 507.624 nRot 5
Heavy Atom Molecular Weight 466.296 nRig 2
Exact Molecular Weight 507.283 nRing 7
Solubility: LogS -2.327 nHRing 2
Solubility: LogP 2.783 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 77 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 41 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 7
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 9 APOL 79.9445
nHD 1 BPOL 54.1255
QED 0.424
Synth 2.284
Natural Product Likeliness 1.464
NR-PPAR-gamma 0.03
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.378
MDCK 0.0000247
BBB 0.995
PPB 0.903658
VDSS 0.612
FU 0.164937
CYP1A2-inh 0.844
CYP1A2-sub 0.928
CYP2c19-inh 0.393
CYP2c19-sub 0.867
CYP2c9-inh 0.183
CYP2c9-sub 0.911
CYP2d6-inh 0.011
CYP2d6-sub 0.727
CYP3a4-inh 0.028
CYP3a4-sub 0.228
CL 8.829
T12 0.804
hERG 0.022
Ames 0.075
ROA 0.639
SkinSen 0.946
Carcinogencity 0.856
EI 0.99
Respiratory 0.962
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.779743