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

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Chemoinformaics analysis of ESCULENTIN STEROID


Physiochemical Properties
Molecular Weight 844.989 nRot 10
Heavy Atom Molecular Weight 776.445 nRig 39
Exact Molecular Weight 844.446 nRing 7
Solubility: LogS -2.497 nHRing 3
Solubility: LogP 0.634 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 127 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 59 No. of Aromatic Carbocycles 0
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 68 No. of Saturated Hetero Cycles 3
No. of Carbon atom 42 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 17 No. of Arom Bond 0
nHA 17 APOL 129.116
nHD 7 BPOL 84.7101
Medicinal Chemistry Properties
QED 0.147
Synth 6.458
Natural Product Likeliness 2.088
NR-PPAR-gamma 0.729
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.098
Pgp-sub 0.854
HIA 0.803
CACO-2 -5.838
Distribution
MDCK 0.0000887
BBB 0.106
PPB 0.314694
VDSS 0.186
Metabolism
FU 0.343837
CYP1A2-inh 0
CYP1A2-sub 0.985
CYP2c19-inh 0.001
CYP2c19-sub 0.636
CYP2c9-inh 0
CYP2c9-sub 0.012
CYP2d6-inh 0
CYP2d6-sub 0.07
CYP3a4-inh 0.073
CYP3a4-sub 0.431
Excretion
CL 1.244
T12 0.009
Toxicity
hERG 0.041
Ames 0.265
ROA 0.998
SkinSen 0.004
Carcinogencity 0.496
EI 0.002
Respiratory 0.117
NR-Aromatase 0.955
Antiviral Prediction
Antiviral Yes
Prediction 0.854443
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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