4-(((tert-Butoxycarbonyl)(methyl)amino)methyl)benzoic acid

Introduction

CAS No. :	210963-04-5	MDL No. :	MFCD17170958
Formula :	C14H19NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DSFUNNWVQIDCEE-UHFFFAOYSA-N
M.W :	265.31	Pubchem ID :	22450242
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 :	71.82
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.574 mg/ml ; 0.00217 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.181 mg/ml ; 0.000684 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.42 mg/ml ; 0.00158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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