4-Chloro-3-ethynylaniline

Introduction

CAS No. :	80690-66-0	MDL No. :	MFCD30528087
Formula :	C8H6ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KYZMDTXDORSKMB-UHFFFAOYSA-N
M.W :	151.59	Pubchem ID :	86668947
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.79
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.418 mg/ml ; 0.00276 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	0.764 mg/ml ; 0.00504 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.29 mg/ml ; 0.00191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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