(S)-3,3-Dimethylbutan-2-amine

Introduction

CAS No. :	22526-47-2	MDL No. :	MFCD00671644
Formula :	C6H15N	Boiling Point :	-
Linear Structure Formula :	H2NCH(C4H9)CH3	InChI Key :	DXSUORGKJZADET-YFKPBYRVSA-N
M.W :	101.19	Pubchem ID :	7004913
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.4
TPSA :	26.02 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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	4.97 mg/ml ; 0.0491 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	2.59 mg/ml ; 0.0256 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.09
Solubility :	8.23 mg/ml ; 0.0813 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P273-P280-P305+P351+P338-P310	UN#:	2733
Hazard Statements:	H225-H302-H314-H412	Packing Group:	Ⅱ
GHS Pictogram:

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