Z-D-Asp(OBzl)-OH

Introduction

CAS No. :	5241-62-3	MDL No. :	MFCD00237336
Formula :	C19H19NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VUKCNAATVIWRTF-MRXNPFEDSA-N
M.W :	357.36	Pubchem ID :	47604
Synonyms :		Chemical Name :	Z-D-Asp(OBzl)-OH

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.21
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	92.27
TPSA :	101.93 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.238 mg/ml ; 0.000665 mol/l
Class :	Soluble
Log S (Ali) :	-4.17
Solubility :	0.0241 mg/ml ; 0.0000673 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.94
Solubility :	0.00414 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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