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

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Chemoinformaics analysis of ANNONAIN


Physiochemical Properties
Molecular Weight 596.89 nRot 26
Heavy Atom Molecular Weight 532.378 nRig 10
Exact Molecular Weight 596.465 nRing 2
Solubility: LogS -4.656 nHRing 2
Solubility: LogP 7.462 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 106 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 1
No. of Carbon atom 35 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 106.739
nHD 4 BPOL 68.5452
Medicinal Chemistry Properties
QED 0.07
Synth 4.499
Natural Product Likeliness 1.043
NR-PPAR-gamma 0.971
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.008
Pgp-sub 0.118
HIA 0.176
CACO-2 -5.346
Distribution
MDCK 0.0000201
BBB 0.009
PPB 0.968216
VDSS 1.164
Metabolism
FU 0.0219482
CYP1A2-inh 0.019
CYP1A2-sub 0.364
CYP2c19-inh 0.048
CYP2c19-sub 0.052
CYP2c9-inh 0.065
CYP2c9-sub 0.961
CYP2d6-inh 0.005
CYP2d6-sub 0.091
CYP3a4-inh 0.112
CYP3a4-sub 0.018
Excretion
CL 9.301
T12 0.104
Toxicity
hERG 0.015
Ames 0.028
ROA 0.042
SkinSen 0.962
Carcinogencity 0.016
EI 0.011
Respiratory 0.196
NR-Aromatase 0.918
Antiviral Prediction
Antiviral No
Prediction 0.648848
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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