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

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Chemoinformaics analysis of Flavaspidic acid


Physiochemical Properties
Molecular Weight 446.496 nRot 8
Heavy Atom Molecular Weight 416.256 nRig 0
Exact Molecular Weight 446.194 nRing 2
Solubility: LogS -7.114 nHRing 0
Solubility: LogP 8.896 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 62 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 8 APOL 66.4998
nHD 5 BPOL 32.7002
Medicinal Chemistry Properties
QED 0.204
Synth 1.59
Natural Product Likeliness 0.11
NR-PPAR-gamma 0.095
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -4.849
Distribution
MDCK 0.00000815
BBB 0.022
PPB 0.993082
VDSS 4.499
Metabolism
FU 0.0122175
CYP1A2-inh 0.149
CYP1A2-sub 0.177
CYP2c19-inh 0.294
CYP2c19-sub 0.06
CYP2c9-inh 0.072
CYP2c9-sub 0.953
CYP2d6-inh 0.317
CYP2d6-sub 0.062
CYP3a4-inh 0.18
CYP3a4-sub 0.042
Excretion
CL 4.34
T12 0.077
Toxicity
hERG 0.244
Ames 0.028
ROA 0.056
SkinSen 0.949
Carcinogencity 0.068
EI 0.966
Respiratory 0.819
NR-Aromatase 0.162
Antiviral Prediction
Antiviral Yes
Prediction 0.794778
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