(S)-Dolaphenine hydrochloride

Introduction

CAS No. :	135383-60-7	MDL No. :	MFCD11841121
Formula :	C11H13ClN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQCUEKANDANWHG-PPHPATTJSA-N
M.W :	240.75	Pubchem ID :	91971232
Synonyms :	(S)-Dolaphenine hydrochloride	Chemical Name :	(S)-Dolaphenine hydrochloride

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.05
TPSA :	67.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.11 mg/ml ; 0.000457 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0479 mg/ml ; 0.000199 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0296 mg/ml ; 0.000123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

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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