Chemoinformaics analysis of ajmalan-17-ol, 19,20-didehydro-, (17r,19e)-(9ci)


Molecular Weight 308.425 nRot 0
Heavy Atom Molecular Weight 284.233 nRig 25
Exact Molecular Weight 308.189 nRing 7
Solubility: LogS -3.87 nHRing 5
Solubility: LogP 2.191 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 47 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 3 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 20 No. of Saturated Rings 5
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 3 APOL 52.405
nHD 1 BPOL 27.497
QED 0.744
Synth 6.421
Natural Product Likeliness 2.411
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.383
Pgp-sub 0.858
HIA 0.977
CACO-2 -4.798
MDCK 0.0000214
BBB 0.981
PPB 0.75733
VDSS 3.148
FU 0.239505
CYP1A2-inh 0.073
CYP1A2-sub 0.11
CYP2c19-inh 0.065
CYP2c19-sub 0.909
CYP2c9-inh 0.043
CYP2c9-sub 0.269
CYP2d6-inh 0.36
CYP2d6-sub 0.873
CYP3a4-inh 0.625
CYP3a4-sub 0.791
CL 11.7
T12 0.124
hERG 0.022
Ames 0.084
ROA 0.754
SkinSen 0.126
Carcinogencity 0.825
EI 0.011
Respiratory 0.936
NR-Aromatase 0.003
Antiviral No
Prediction 0.664561