6-Chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine

Introduction

CAS No. :	1403899-44-4	MDL No. :	MFCD28399436
Formula :	C9H11ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DBHOANPBPZQWPY-UHFFFAOYSA-N
M.W :	182.65	Pubchem ID :	86723967
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.84
TPSA :	24.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.163 mg/ml ; 0.000892 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.237 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.018 mg/ml ; 0.0000986 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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