OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Ajmalidine


Physiochemical Properties
Molecular Weight 324.424 nRot 1
Heavy Atom Molecular Weight 300.232 nRig 25
Exact Molecular Weight 324.184 nRing 7
Solubility: LogS -3.632 nHRing 5
Solubility: LogP 2.231 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 48 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 4 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 2 No. of Arom Bond 6
nHA 4 APOL 53.207
nHD 1 BPOL 28.365
Medicinal Chemistry Properties
QED 0.855
Synth 6.459
Natural Product Likeliness 1.895
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.027
Pgp-sub 0.992
HIA 0.943
CACO-2 -5.036
Distribution
MDCK 0.0000247
BBB 0.925
PPB 0.768912
VDSS 3.148
Metabolism
FU 0.212929
CYP1A2-inh 0.063
CYP1A2-sub 0.084
CYP2c19-inh 0.07
CYP2c19-sub 0.784
CYP2c9-inh 0.065
CYP2c9-sub 0.127
CYP2d6-inh 0.012
CYP2d6-sub 0.777
CYP3a4-inh 0.463
CYP3a4-sub 0.799
Excretion
CL 10.391
T12 0.225
Toxicity
hERG 0.114
Ames 0.086
ROA 0.801
SkinSen 0.334
Carcinogencity 0.812
EI 0.022
Respiratory 0.953
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.683999
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