Boc-D-N-Me-Phg-OH

Introduction

CAS No. :	30925-12-3	MDL No. :	MFCD07366768
Formula :	C14H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COABPHLHHQAKPL-LLVKDONJSA-N
M.W :	265.31	Pubchem ID :	10901506
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.44
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.388 mg/ml ; 0.00146 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0952 mg/ml ; 0.000359 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.952 mg/ml ; 0.00359 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.63

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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