Z-Val-OEt

Introduction

CAS No. :	67436-18-4	MDL No. :	MFCD06658546
Formula :	C15H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KZBMEQVWSYFMNC-ZDUSSCGKSA-N
M.W :	279.33	Pubchem ID :	11087140
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.62
TPSA :	64.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.15
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.199 mg/ml ; 0.000714 mol/l
Class :	Soluble
Log S (Ali) :	-4.11
Solubility :	0.0214 mg/ml ; 0.0000767 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0357 mg/ml ; 0.000128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

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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