Ac-Val-OH

Introduction

CAS No. :	96-81-1	MDL No. :	MFCD00066066
Formula :	C7H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IHYJTAOFMMMOPX-LURJTMIESA-N
M.W :	159.18	Pubchem ID :	66789
Synonyms :	Acetylvaline	Chemical Name :	Ac-Val-OH

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.54
TPSA :	66.4 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	-0.04
Consensus Log Po/w :	0.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.59
Solubility :	41.1 mg/ml ; 0.258 mol/l
Class :	Very soluble
Log S (Ali) :	-0.99
Solubility :	16.4 mg/ml ; 0.103 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.5
Solubility :	50.2 mg/ml ; 0.316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

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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