L-Histidyl-L-aspartic acid

Introduction

CAS No. :	41658-60-0	MDL No. :	MFCD00237980
Formula :	C10H14N4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MDCTVRUPVLZSPG-BQBZGAKWSA-N
M.W :	270.24	Pubchem ID :	7020094
Synonyms :		Chemical Name :	L-Histidyl-L-aspartic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	61.65
TPSA :	158.4 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-11.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.33
Log Po/w (XLOGP3) :	-4.36
Log Po/w (WLOGP) :	-1.68
Log Po/w (MLOGP) :	-2.35
Log Po/w (SILICOS-IT) :	-0.99
Consensus Log Po/w :	-1.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.56
Solubility :	9920.0 mg/ml ; 36.7 mol/l
Class :	Highly soluble
Log S (Ali) :	1.65
Solubility :	12000.0 mg/ml ; 44.3 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.53
Solubility :	79.4 mg/ml ; 0.294 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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