Boc-D-Val-OH

Introduction

CAS No. :	22838-58-0	MDL No. :	MFCD00038282
Formula :	C10H19NO4	Boiling Point :	-
Linear Structure Formula :	(CH3)3COCONHCH(COOH)CH(CH3)2	InChI Key :	SZXBQTSZISFIAO-SSDOTTSWSA-N
M.W :	217.26	Pubchem ID :	637605
Synonyms :	tert-Butoxycarbonyl-D-valine;N-tert-Butyloxycarbonyl-D-valine;NSC 334316

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.47
TPSA :	75.63 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	1.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.76 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (Ali) :	-2.74
Solubility :	0.398 mg/ml ; 0.00183 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.08
Solubility :	17.9 mg/ml ; 0.0824 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

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

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