tert-Butyl (5-aminopentyl)carbamate

Introduction

CAS No. :	51644-96-3	MDL No. :	MFCD00210020
Formula :	C10H22N2O2	Boiling Point :	-
Linear Structure Formula :	H2NC5H10NHCOOC4H9	InChI Key :	DPLOGSUBQDREOU-UHFFFAOYSA-N
M.W :	202.29	Pubchem ID :	4352
Synonyms :	PROTAC Linker 23	Chemical Name :	tert-Butyl (5-aminopentyl)carbamate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.41
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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	11.8 mg/ml ; 0.0583 mol/l
Class :	Very soluble
Log S (Ali) :	-2.0
Solubility :	2.01 mg/ml ; 0.00994 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.637 mg/ml ; 0.00315 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.12

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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