1-(4-Amino-3-chlorophenyl)cyclopropanecarboxylic acid

Introduction

CAS No. :	1314738-42-5	MDL No. :	N/A
Formula :	C10H10ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QFLAMJGPLLEVHK-UHFFFAOYSA-N
M.W :	211.64	Pubchem ID :	129953934
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.78
TPSA :	63.32 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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	1.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.851 mg/ml ; 0.00402 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.503 mg/ml ; 0.00238 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.296 mg/ml ; 0.0014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

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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