N-(4-Methylbenzyl)ethanamine

Introduction

CAS No. :	39099-13-3	MDL No. :	MFCD00048519
Formula :	C10H15N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RQMKHMUNQWEHDI-UHFFFAOYSA-N
M.W :	149.23	Pubchem ID :	4716476
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.79
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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.675 mg/ml ; 0.00453 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	1.28 mg/ml ; 0.00859 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0145 mg/ml ; 0.0000971 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
Precautionary Statements:	P501-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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