3-Chloro-2,6-diethylaniline

Introduction

CAS No. :	67330-62-5	MDL No. :	MFCD00074880
Formula :	C10H14ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VDJBIPLKIGSVRG-UHFFFAOYSA-N
M.W :	183.68	Pubchem ID :	597855
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.4
TPSA :	26.02 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) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	3.46
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.0737 mg/ml ; 0.000401 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0377 mg/ml ; 0.000205 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0106 mg/ml ; 0.0000578 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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