tert-Butyl (12-aminododecyl)carbamate

Introduction

CAS No. :	109792-60-1	MDL No. :	MFCD02094503
Formula :	C17H36N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFSCBYAYUUFEPJ-UHFFFAOYSA-N
M.W :	300.48	Pubchem ID :	4115029
Synonyms :		Chemical Name :	tert-Butyl (12-aminododecyl)carbamate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	15
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	91.05
TPSA :	64.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.24
Log Po/w (XLOGP3) :	4.67
Log Po/w (WLOGP) :	4.37
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	4.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0665 mg/ml ; 0.000221 mol/l
Class :	Soluble
Log S (Ali) :	-5.75
Solubility :	0.000536 mg/ml ; 0.00000178 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.32
Solubility :	0.00144 mg/ml ; 0.0000048 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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