9-Vinylcarbazole

Introduction

CAS No. :	1484-13-5	MDL No. :	MFCD00004966
Formula :	C14H11N	Boiling Point :	-
Linear Structure Formula :	(C6H4)2N(CH2)CH	InChI Key :	KKFHAJHLJHVUDM-UHFFFAOYSA-N
M.W :	193.24	Pubchem ID :	15143
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.83
TPSA :	4.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	4.78
Log Po/w (WLOGP) :	3.79
Log Po/w (MLOGP) :	3.29
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	3.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.62
Solubility :	0.00458 mg/ml ; 0.0000237 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.61
Solubility :	0.00469 mg/ml ; 0.0000243 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00505 mg/ml ; 0.0000261 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.53

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P273-P201-P280-P391-P301+P310+P330	UN#:	2811
Hazard Statements:	H300-H312-H315-H317-H341-H410	Packing Group:	Ⅱ
GHS Pictogram:

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