1,4-Phenylenedimethanamine

Introduction

CAS No. :	539-48-0	MDL No. :	MFCD00009821
Formula :	C8H12N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ISKQADXMHQSTHK-UHFFFAOYSA-N
M.W :	136.19	Pubchem ID :	68315
Synonyms :		Chemical Name :	1,4-Phenylenedimethanamine

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.79
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	0.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	14.8 mg/ml ; 0.108 mol/l
Class :	Very soluble
Log S (Ali) :	-0.59
Solubility :	34.8 mg/ml ; 0.256 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	0.474 mg/ml ; 0.00348 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:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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