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

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Chemoinformaics analysis of Flaccidin


Physiochemical Properties
Molecular Weight 270.284 nRot 1
Heavy Atom Molecular Weight 256.172 nRig 19
Exact Molecular Weight 270.089 nRing 4
Solubility: LogS -4.205 nHRing 1
Solubility: LogP 2.947 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 39.2631
nHD 2 BPOL 17.5169
Medicinal Chemistry Properties
QED 0.836
Synth 2.792
Natural Product Likeliness 1.645
NR-PPAR-gamma 0.514
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.018
Pgp-sub 0.027
HIA 0.009
CACO-2 -4.913
Distribution
MDCK 0.0000129
BBB 0.097
PPB 0.961358
VDSS 0.884
Metabolism
FU 0.0311544
CYP1A2-inh 0.852
CYP1A2-sub 0.902
CYP2c19-inh 0.182
CYP2c19-sub 0.174
CYP2c9-inh 0.157
CYP2c9-sub 0.81
CYP2d6-inh 0.304
CYP2d6-sub 0.9
CYP3a4-inh 0.295
CYP3a4-sub 0.181
Excretion
CL 12.065
T12 0.615
Toxicity
hERG 0.123
Ames 0.747
ROA 0.262
SkinSen 0.699
Carcinogencity 0.188
EI 0.286
Respiratory 0.766
NR-Aromatase 0.834
Antiviral Prediction
Antiviral Yes
Prediction 0.814416
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