Chemoinformaics analysis of 12-Hydroxyajmaline


Molecular Weight 342.439 nRot 1
Heavy Atom Molecular Weight 316.231 nRig 24
Exact Molecular Weight 342.194 nRing 7
Solubility: LogS -3.47 nHRing 5
Solubility: LogP 2.221 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 51 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 5 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 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 3 No. of Arom Bond 6
nHA 5 APOL 55.3426
nHD 3 BPOL 29.5034
QED 0.717
Synth 6.627
Natural Product Likeliness 2.382
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.996
HIA 0.965
CACO-2 -5.385
MDCK 0.00000573
BBB 0.688
PPB 0.67072
VDSS 3.999
FU 0.352784
CYP1A2-inh 0.075
CYP1A2-sub 0.086
CYP2c19-inh 0.044
CYP2c19-sub 0.716
CYP2c9-inh 0.096
CYP2c9-sub 0.864
CYP2d6-inh 0.018
CYP2d6-sub 0.735
CYP3a4-inh 0.091
CYP3a4-sub 0.75
CL 10.464
T12 0.466
hERG 0.126
Ames 0.166
ROA 0.802
SkinSen 0.566
Carcinogencity 0.13
EI 0.009
Respiratory 0.941
NR-Aromatase 0.002
Antiviral No
Prediction 0.695977