Boc-D-His-OH

Introduction

CAS No. :	50654-94-9	MDL No. :	MFCD00037851
Formula :	C11H17N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYMLQYFMYHISQO-MRVPVSSYSA-N
M.W :	255.27	Pubchem ID :	2724761
Synonyms :	Nα-Boc-D-Histidine;Nα-tert-Butoxycarbonyl-D-histidine;N-(t-Butoxycarbonyl)-D-histidine;N-(tert-Butoxycarbonyl)-D-histidine

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.55
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	63.49
TPSA :	104.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	0.69
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	6.4 mg/ml ; 0.0251 mol/l
Class :	Very soluble
Log S (Ali) :	-2.46
Solubility :	0.89 mg/ml ; 0.00349 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	2.45 mg/ml ; 0.00959 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.99

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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