Chemoinformaics analysis of 9,20-Didehydro-17-hydroxy-22-norajmalan-16-carboxylic acid methyl ester


Molecular Weight 352.434 nRot 1
Heavy Atom Molecular Weight 328.242 nRig 40
Exact Molecular Weight 352.179 nRing 7
Solubility: LogS -2.494 nHRing 5
Solubility: LogP 0.65 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 5 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 4
No. of Carbon atom 21 No. of Saturated Rings 5
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 5 APOL 55.679
nHD 2 BPOL 28.961
QED 0.093
Synth 6.06
Natural Product Likeliness 2.616
NR-PPAR-gamma 0.7
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.564
Pgp-sub 0.032
HIA 0.978
CACO-2 -5.703
MDCK 0.00013214
BBB 0.116
PPB 0.723496
VDSS 0.353
FU 0.190465
CYP1A2-inh 0
CYP1A2-sub 0.633
CYP2c19-inh 0
CYP2c19-sub 0.733
CYP2c9-inh 0
CYP2c9-sub 0.046
CYP2d6-inh 0
CYP2d6-sub 0.077
CYP3a4-inh 0.116
CYP3a4-sub 0.048
CL 0.944
T12 0.047
hERG 0.004
Ames 0.104
ROA 0.219
SkinSen 0
Carcinogencity 0.048
EI 0.002
Respiratory 0.026
NR-Aromatase 0.777
Antiviral No
Prediction 0.594172