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

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Chemoinformaics analysis of BETA-CARBOLINE


Physiochemical Properties
Molecular Weight 168.199 nRot 0
Heavy Atom Molecular Weight 160.135 nRig 15
Exact Molecular Weight 168.069 nRing 3
Solubility: LogS -2.591 nHRing 2
Solubility: LogP 2.481 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 13
No. of Oxygen atom 0 No. of Arom Bond 15
nHA 1 APOL 25.9043
nHD 1 BPOL 9.73566
Medicinal Chemistry Properties
QED 0.549
Synth 1.888
Natural Product Likeliness -0.131
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.006
Pgp-sub 0.008
HIA 0.008
CACO-2 -4.585
Distribution
MDCK 0.000027
BBB 0.966
PPB 0.87491
VDSS 1.976
Metabolism
FU 0.110385
CYP1A2-inh 0.995
CYP1A2-sub 0.662
CYP2c19-inh 0.795
CYP2c19-sub 0.323
CYP2c9-inh 0.268
CYP2c9-sub 0.911
CYP2d6-inh 0.875
CYP2d6-sub 0.888
CYP3a4-inh 0.906
CYP3a4-sub 0.338
Excretion
CL 8.574
T12 0.666
Toxicity
hERG 0.051
Ames 0.497
ROA 0.963
SkinSen 0.908
Carcinogencity 0.116
EI 0.991
Respiratory 0.99
NR-Aromatase 0.881
Antiviral Prediction
Antiviral No
Prediction 0.624229
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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