1-Chloro-9H-carbazole

Introduction

CAS No. :	5599-70-2	MDL No. :	MFCD18450171
Formula :	C14H20O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DBDCPKPHHCECLZ-UHFFFAOYSA-N
M.W :	201.65	Pubchem ID :	12210469
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.81
TPSA :	15.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	4.01
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.3
Solubility :	0.01 mg/ml ; 0.0000497 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.04
Solubility :	0.0182 mg/ml ; 0.0000904 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.58
Solubility :	0.00053 mg/ml ; 0.00000263 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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