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

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Chemoinformaics analysis of Isomitraphylline


Physiochemical Properties
Molecular Weight 368.433 nRot 1
Heavy Atom Molecular Weight 344.241 nRig 27
Exact Molecular Weight 368.174 nRing 5
Solubility: LogS -2.765 nHRing 4
Solubility: LogP 2.846 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 56.481
nHD 1 BPOL 31.565
Medicinal Chemistry Properties
QED 0.769
Synth 4.712
Natural Product Likeliness 1.865
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.12
HIA 0.006
CACO-2 -4.736
Distribution
MDCK 0.0000402
BBB 0.972
PPB 0.560438
VDSS 1.719
Metabolism
FU 0.549839
CYP1A2-inh 0.128
CYP1A2-sub 0.504
CYP2c19-inh 0.322
CYP2c19-sub 0.931
CYP2c9-inh 0.457
CYP2c9-sub 0.102
CYP2d6-inh 0.827
CYP2d6-sub 0.603
CYP3a4-inh 0.91
CYP3a4-sub 0.92
Excretion
CL 12.78
T12 0.264
Toxicity
hERG 0.301
Ames 0.849
ROA 0.892
SkinSen 0.821
Carcinogencity 0.965
EI 0.012
Respiratory 0.974
NR-Aromatase 0.02
Antiviral Prediction
Antiviral No
Prediction 0.681801
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