1-(3,6-Dibromo-9H-carbazol-9-yl)-3-(phenylamino)propan-2-ol

Introduction

CAS No. :	301353-96-8	MDL No. :	MFCD00572918
Formula :	C21H18Br2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FZHHRERIIVOATI-UHFFFAOYSA-N
M.W :	474.19	Pubchem ID :	2836187
Synonyms :		Chemical Name :	1-(3,6-Dibromo-9H-carbazol-9-yl)-3-(phenylamino)propan-2-ol

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.14
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	115.71
TPSA :	37.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.58
Log Po/w (XLOGP3) :	5.72
Log Po/w (WLOGP) :	5.6
Log Po/w (MLOGP) :	4.45
Log Po/w (SILICOS-IT) :	4.92
Consensus Log Po/w :	4.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.59
Solubility :	0.000121 mg/ml ; 0.000000254 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.27
Solubility :	0.000256 mg/ml ; 0.00000054 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.54
Solubility :	0.00000137 mg/ml ; 0.0000000029 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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