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

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Chemoinformaics analysis of DIHYDROCHERIMOLINE


Physiochemical Properties
Molecular Weight 640.943 nRot 25
Heavy Atom Molecular Weight 572.399 nRig 16
Exact Molecular Weight 640.491 nRing 3
Solubility: LogS -5.254 nHRing 3
Solubility: LogP 5.986 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 113 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 45 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 68 No. of Saturated Hetero Cycles 3
No. of Carbon atom 37 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 113.548
nHD 4 BPOL 74.2941
Medicinal Chemistry Properties
QED 0.063
Synth 5.015
Natural Product Likeliness 1.555
NR-PPAR-gamma 0.867
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.045
Pgp-sub 0.194
HIA 0.09
CACO-2 -5.069
Distribution
MDCK 0.00000991
BBB 0.005
PPB 0.969708
VDSS 1.025
Metabolism
FU 0.0281416
CYP1A2-inh 0.005
CYP1A2-sub 0.409
CYP2c19-inh 0.029
CYP2c19-sub 0.06
CYP2c9-inh 0.034
CYP2c9-sub 0.869
CYP2d6-inh 0
CYP2d6-sub 0.075
CYP3a4-inh 0.158
CYP3a4-sub 0.058
Excretion
CL 11.004
T12 0.05
Toxicity
hERG 0.16
Ames 0.047
ROA 0.108
SkinSen 0.967
Carcinogencity 0.041
EI 0.011
Respiratory 0.474
NR-Aromatase 0.848
Antiviral Prediction
Antiviral Yes
Prediction 0.606014
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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