N-Benzyl-2-methylpropan-2-amine

Introduction

CAS No. :	3378-72-1	MDL No. :	MFCD00008798
Formula :	C11H17N	Boiling Point :	No data available
Linear Structure Formula :	NH(CH2C6H5)(C(CH3)3)	InChI Key :	DLSOILHAKCBARI-UHFFFAOYSA-N
M.W :	163.26	Pubchem ID :	76908
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.48
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.411 mg/ml ; 0.00252 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.653 mg/ml ; 0.004 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0144 mg/ml ; 0.0000883 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P210-P260-P264-P270-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P370+P378-P403+P235-P405-P501	UN#:	2922
Hazard Statements:	H227-H301-H314	Packing Group:	Ⅲ
GHS Pictogram:

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