4-Ethynylaniline

Introduction

CAS No. :	14235-81-5	MDL No. :	MFCD00168824
Formula :	C8H7N	Boiling Point :	-
Linear Structure Formula :	NH2(C6H4)C2H	InChI Key :	JXYITCJMBRETQX-UHFFFAOYSA-N
M.W :	117.15	Pubchem ID :	3760025
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	38.78
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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	1.62 mg/ml ; 0.0138 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	4.5 mg/ml ; 0.0384 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	1.0 mg/ml ; 0.00855 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

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

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