tert-Butyl 2-Boc-aminobenzylcarbamate

Introduction

CAS No. :	263403-72-1	MDL No. :	MFCD24468429
Formula :	C17H26N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NZJDCDLBHCNBMR-UHFFFAOYSA-N
M.W :	322.40	Pubchem ID :	57659162
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.2
TPSA :	76.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.154 mg/ml ; 0.000477 mol/l
Class :	Soluble
Log S (Ali) :	-4.26
Solubility :	0.0176 mg/ml ; 0.0000545 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.68
Solubility :	0.0067 mg/ml ; 0.0000208 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

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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