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

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Chemoinformaics analysis of Bergaptene


Physiochemical Properties
Molecular Weight 216.192 nRot 1
Heavy Atom Molecular Weight 208.128 nRig 16
Exact Molecular Weight 216.042 nRing 3
Solubility: LogS -3.393 nHRing 2
Solubility: LogP 2.381 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 4 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 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 4 No. of Arom Bond 15
nHA 4 APOL 28.5823
nHD 0 BPOL 14.1017
Medicinal Chemistry Properties
QED 0.586
Synth 2.404
Natural Product Likeliness 1.039
NR-PPAR-gamma 0.023
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.009
Pgp-sub 0.931
HIA 0.006
CACO-2 -4.783
Distribution
MDCK 0.0000282
BBB 0.034
PPB 0.852371
VDSS 0.618
Metabolism
FU 0.142672
CYP1A2-inh 0.988
CYP1A2-sub 0.95
CYP2c19-inh 0.704
CYP2c19-sub 0.121
CYP2c9-inh 0.127
CYP2c9-sub 0.865
CYP2d6-inh 0.793
CYP2d6-sub 0.875
CYP3a4-inh 0.592
CYP3a4-sub 0.328
Excretion
CL 12.128
T12 0.462
Toxicity
hERG 0.251
Ames 0.061
ROA 0.386
SkinSen 0.27
Carcinogencity 0.863
EI 0.922
Respiratory 0.627
NR-Aromatase 0.09
Antiviral Prediction
Antiviral No
Prediction 0.626918
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