Z-Dap(Boc)-OH

Introduction

CAS No. :	16947-84-5	MDL No. :	MFCD00237342
Formula :	C16H22N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WJKGPJRAGHSOLM-LBPRGKRZSA-N
M.W :	338.36	Pubchem ID :	2756240
Synonyms :		Chemical Name :	Z-Dap(Boc)-OH

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	85.43
TPSA :	113.96 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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	1.04 mg/ml ; 0.00308 mol/l
Class :	Soluble
Log S (Ali) :	-3.78
Solubility :	0.056 mg/ml ; 0.000166 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.174 mg/ml ; 0.000513 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.32

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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