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

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Chemoinformaics analysis of Acidissiminin


Physiochemical Properties
Molecular Weight 659.996 nRot 27
Heavy Atom Molecular Weight 594.476 nRig 16
Exact Molecular Weight 659.491 nRing 2
Solubility: LogS -5.485 nHRing 0
Solubility: LogP 11.097 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 113 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 48 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 65 No. of Saturated Hetero Cycles 0
No. of Carbon atom 43 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 119.46
nHD 1 BPOL 70.9865
Medicinal Chemistry Properties
QED 0.059
Synth 3.298
Natural Product Likeliness 0.426
NR-PPAR-gamma 0.499
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.1
Pgp-sub 0.003
HIA 0.011
CACO-2 -5.026
Distribution
MDCK 0.0000122
BBB 0.007
PPB 1.03445
VDSS 3.265
Metabolism
FU 0.0062781
CYP1A2-inh 0.047
CYP1A2-sub 0.16
CYP2c19-inh 0.359
CYP2c19-sub 0.048
CYP2c9-inh 0.113
CYP2c9-sub 0.983
CYP2d6-inh 0.371
CYP2d6-sub 0.109
CYP3a4-inh 0.476
CYP3a4-sub 0.147
Excretion
CL 5.606
T12 0.021
Toxicity
hERG 0.713
Ames 0.025
ROA 0.052
SkinSen 0.969
Carcinogencity 0.026
EI 0.009
Respiratory 0.751
NR-Aromatase 0.298
Antiviral Prediction
Antiviral Yes
Prediction 0.643028
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