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

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Chemoinformaics analysis of Flemistrictin D


Physiochemical Properties
Molecular Weight 354.402 nRot 5
Heavy Atom Molecular Weight 332.226 nRig 17
Exact Molecular Weight 354.147 nRing 3
Solubility: LogS -4.145 nHRing 1
Solubility: LogP 5.492 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 53.7494
nHD 2 BPOL 26.4106
Medicinal Chemistry Properties
QED 0.508
Synth 4.261
Natural Product Likeliness 2.565
NR-PPAR-gamma 0.961
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.292
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.861
Distribution
MDCK 0.0000253
BBB 0.02
PPB 1.00041
VDSS 3.26
Metabolism
FU 0.017513
CYP1A2-inh 0.513
CYP1A2-sub 0.654
CYP2c19-inh 0.277
CYP2c19-sub 0.555
CYP2c9-inh 0.495
CYP2c9-sub 0.903
CYP2d6-inh 0.422
CYP2d6-sub 0.51
CYP3a4-inh 0.301
CYP3a4-sub 0.33
Excretion
CL 8.343
T12 0.156
Toxicity
hERG 0.024
Ames 0.083
ROA 0.253
SkinSen 0.937
Carcinogencity 0.311
EI 0.886
Respiratory 0.934
NR-Aromatase 0.876
Antiviral Prediction
Antiviral Yes
Prediction 0.550107
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