tert-Butyl (7-aminoheptyl)carbamate

Introduction

CAS No. :	99733-18-3	MDL No. :	MFCD02094498
Formula :	C12H26N2O2	Boiling Point :	-
Linear Structure Formula :	H2NC7H14NHCOOC4H9	InChI Key :	DTJYPERGUPPXRU-UHFFFAOYSA-N
M.W :	230.35	Pubchem ID :	4328520
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	10
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.02
TPSA :	64.35 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	3.31 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (Ali) :	-2.94
Solubility :	0.267 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.112 mg/ml ; 0.000486 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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