86-79-3 2-Hydroxycarbazole

Introduction

CAS No. :	86-79-3	MDL No. :	MFCD00004962
Formula :	C12H9NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GWPGDZPXOZATKL-UHFFFAOYSA-N
M.W :	183.21	Pubchem ID :	93551
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.83
TPSA :	36.02 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 :	Yes
Log Kp (skin permeation) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	3.09
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0491 mg/ml ; 0.000268 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0647 mg/ml ; 0.000353 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.00757 mg/ml ; 0.0000413 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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