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

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Chemoinformaics analysis of ANGELICIN


Physiochemical Properties
Molecular Weight 186.166 nRot 0
Heavy Atom Molecular Weight 180.118 nRig 16
Exact Molecular Weight 186.032 nRing 3
Solubility: LogS -3.391 nHRing 2
Solubility: LogP 2.101 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 3 No. of Arom Bond 15
nHA 3 APOL 24.7768
nHD 0 BPOL 10.3592
Medicinal Chemistry Properties
QED 0.506
Synth 2.372
Natural Product Likeliness 1.242
NR-PPAR-gamma 0.093
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.006
Pgp-sub 0.727
HIA 0.006
CACO-2 -4.688
Distribution
MDCK 0.0000252
BBB 0.028
PPB 0.911849
VDSS 1.357
Metabolism
FU 0.107659
CYP1A2-inh 0.992
CYP1A2-sub 0.726
CYP2c19-inh 0.422
CYP2c19-sub 0.065
CYP2c9-inh 0.112
CYP2c9-sub 0.823
CYP2d6-inh 0.833
CYP2d6-sub 0.863
CYP3a4-inh 0.72
CYP3a4-sub 0.213
Excretion
CL 12.32
T12 0.593
Toxicity
hERG 0.024
Ames 0.269
ROA 0.735
SkinSen 0.106
Carcinogencity 0.892
EI 0.897
Respiratory 0.803
NR-Aromatase 0.206
Antiviral Prediction
Antiviral No
Prediction 0.593953
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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