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

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Chemoinformaics analysis of Brevicarine


Physiochemical Properties
Molecular Weight 267.376 nRot 5
Heavy Atom Molecular Weight 246.208 nRig 15
Exact Molecular Weight 267.174 nRing 3
Solubility: LogS -2.409 nHRing 2
Solubility: LogP 3.439 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 13
No. of Oxygen atom 0 No. of Arom Bond 15
nHA 2 APOL 45.6927
nHD 2 BPOL 23.3473
Medicinal Chemistry Properties
QED 0.694
Synth 2.447
Natural Product Likeliness 0.28
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.282
HIA 0.004
CACO-2 -4.908
Distribution
MDCK 0.000011
BBB 0.926
PPB 0.698892
VDSS 3.159
Metabolism
FU 0.338126
CYP1A2-inh 0.973
CYP1A2-sub 0.954
CYP2c19-inh 0.122
CYP2c19-sub 0.669
CYP2c9-inh 0.009
CYP2c9-sub 0.335
CYP2d6-inh 0.902
CYP2d6-sub 0.925
CYP3a4-inh 0.605
CYP3a4-sub 0.51
Excretion
CL 7.161
T12 0.22
Toxicity
hERG 0.707
Ames 0.295
ROA 0.95
SkinSen 0.938
Carcinogencity 0.065
EI 0.042
Respiratory 0.98
NR-Aromatase 0.009
Antiviral Prediction
Antiviral Yes
Prediction 0.740427
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