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

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Chemoinformaics analysis of Mammea B/AC


Physiochemical Properties
Molecular Weight 358.434 nRot 7
Heavy Atom Molecular Weight 332.226 nRig 14
Exact Molecular Weight 358.178 nRing 2
Solubility: LogS -4.121 nHRing 1
Solubility: LogP 6.041 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 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 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 5 APOL 56.4166
nHD 2 BPOL 29.5554
Medicinal Chemistry Properties
QED 0.427
Synth 2.922
Natural Product Likeliness 1.739
NR-PPAR-gamma 0.899
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.336
Pgp-sub 0.057
HIA 0.089
CACO-2 -4.734
Distribution
MDCK 0.0000159
BBB 0.018
PPB 0.961949
VDSS 0.97
Metabolism
FU 0.0429045
CYP1A2-inh 0.746
CYP1A2-sub 0.553
CYP2c19-inh 0.864
CYP2c19-sub 0.079
CYP2c9-inh 0.83
CYP2c9-sub 0.882
CYP2d6-inh 0.462
CYP2d6-sub 0.331
CYP3a4-inh 0.184
CYP3a4-sub 0.069
Excretion
CL 9.391
T12 0.302
Toxicity
hERG 0.009
Ames 0.081
ROA 0.293
SkinSen 0.517
Carcinogencity 0.307
EI 0.065
Respiratory 0.301
NR-Aromatase 0.73
Antiviral Prediction
Antiviral No
Prediction 0.617428
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