129385-59-7|trans-11-Chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-1

Introduction

CAS No. :	129385-59-7	MDL No. :	MFCD15145474
Formula :	C17H14ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OOUVAHYYJVOIIB-CZUORRHYSA-N
M.W :	299.75	Pubchem ID :	54753299
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.1
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0249 mg/ml ; 0.0000831 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.4
Solubility :	0.12 mg/ml ; 0.000399 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.51
Solubility :	0.00092 mg/ml ; 0.00000307 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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