1-(4-Chlorophenyl)propan-1-amine

Introduction

CAS No. :	74788-46-8	MDL No. :	MFCD08691240
Formula :	C9H12ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JAVXFKQNRRUYMG-UHFFFAOYSA-N
M.W :	169.65	Pubchem ID :	12622928
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.74
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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.391 mg/ml ; 0.0023 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.505 mg/ml ; 0.00298 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0552 mg/ml ; 0.000325 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501	UN#:	2735
Hazard Statements:	H302-H314-H335	Packing Group:	Ⅲ
GHS Pictogram:

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