9H-Carbazole-1,8-diamine

Introduction

CAS No. :	117110-85-7	MDL No. :	MFCD18450117
Formula :	C12H11N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VWOQVBDUUDGYJA-UHFFFAOYSA-N
M.W :	197.24	Pubchem ID :	14147472
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	3.0
Molar Refractivity :	64.61
TPSA :	67.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.208 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.167 mg/ml ; 0.000848 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0112 mg/ml ; 0.0000569 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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