6-Chloro-[1,1'-biphenyl]-3-amine

Introduction

CAS No. :	56970-25-3	MDL No. :	MFCD12913724
Formula :	C12H10ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BSDFOSUPRZEWQI-UHFFFAOYSA-N
M.W :	203.67	Pubchem ID :	53408409
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.29
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	3.79
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	3.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0178 mg/ml ; 0.0000874 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.03
Solubility :	0.019 mg/ml ; 0.0000932 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.18
Solubility :	0.00135 mg/ml ; 0.00000665 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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