N1,N1-Dimethylbenzene-1,3-diamine hydrochloride

Introduction

CAS No. :	124623-36-5	MDL No. :	MFCD07809361
Formula :	C8H13ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJPOIABBUQPVRI-UHFFFAOYSA-N
M.W :	172.66	Pubchem ID :	12646050
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.02
TPSA :	29.26 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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.506 mg/ml ; 0.00293 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	0.901 mg/ml ; 0.00522 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.32 mg/ml ; 0.00762 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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