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

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Chemoinformaics analysis of Ajacine


Physiochemical Properties
Molecular Weight 628.763 nRot 9
Heavy Atom Molecular Weight 580.379 nRig 32
Exact Molecular Weight 628.336 nRing 7
Solubility: LogS -4.407 nHRing 1
Solubility: LogP 2.281 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 93 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 45 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 1
No. of Carbon atom 34 No. of Saturated Rings 6
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 10 APOL 98.2041
nHD 3 BPOL 60.8499
Medicinal Chemistry Properties
QED 0.349
Synth 7.01
Natural Product Likeliness 2.475
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.958
Pgp-sub 0.999
HIA 0.802
CACO-2 -5.566
Distribution
MDCK 0.0000598
BBB 0.127
PPB 0.233385
VDSS 0.978
Metabolism
FU 0.405684
CYP1A2-inh 0.005
CYP1A2-sub 0.979
CYP2c19-inh 0.004
CYP2c19-sub 0.602
CYP2c9-inh 0.006
CYP2c9-sub 0.006
CYP2d6-inh 0.01
CYP2d6-sub 0.242
CYP3a4-inh 0.198
CYP3a4-sub 0.777
Excretion
CL 5.122
T12 0.376
Toxicity
hERG 0.288
Ames 0.055
ROA 0.111
SkinSen 0.29
Carcinogencity 0.047
EI 0.011
Respiratory 0.983
NR-Aromatase 0.685
Antiviral Prediction
Antiviral Yes
Prediction 0.884664
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